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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:08:03 UTC

Update Date

2021-09-26 23:14:37 UTC

HMDB ID

HMDB0257975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid

Description

(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid, also known as 2-[(2-carboxy-2-oxoethyl)amino]-4-(C-hydroxycarbonimidoyl)butanoate, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Based on a literature review very few articles have been published on (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-5-amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0257975
     RDKit          3D
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.4313    2.3630   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    1.0285   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.5390   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    0.2558    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.5080   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -1.2981   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -0.2981    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.3605   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.8858    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    1.8620    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.0310    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.0562   -0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.1550    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -2.3579    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.3865    1.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -3.3830   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    3.0572   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    2.5834    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.4664    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.9720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    0.1963   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.1863   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -1.7860   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -0.1933    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -1.1833    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.5906   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    3.1053    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -4.0925    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 13 27  1  0
 16 28  1  0
M  END


  Mrv1652309112121082D          

 16 15  0  0  0  0            999 V2000
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    3.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257975

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)CCC(NCC(=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O6/c9-6(12)2-1-4(7(13)14)10-3-5(11)8(15)16/h4,10H,1-3H2,(H2,9,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
FBZQQZFTYAAHAJ-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O6

> <MOLECULAR_WEIGHT>
232.192

> <EXACT_MASS>
232.069536114

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
20.72473106601273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamoyl-2-[(2-carboxy-2-oxoethyl)amino]butanoic acid

> <ALOGPS_LOGP>
-2.04

> <JCHEM_LOGP>
-4.178155712007901

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.441789617224976

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2420464779953568

> <JCHEM_PKA_STRONGEST_BASIC>
8.534975831068596

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
49.31510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-[(2-carboxy-2-oxoethyl)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257975
     RDKit          3D
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.4313    2.3630   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    1.0285   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.5390   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    0.2558    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.5080   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -1.2981   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -0.2981    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.3605   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.8858    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    1.8620    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.0310    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.0562   -0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.1550    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -2.3579    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.3865    1.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -3.3830   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    3.0572   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    2.5834    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.4664    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.9720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    0.1963   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.1863   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -1.7860   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -0.1933    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -1.1833    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.5906   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    3.1053    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -4.0925    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 13 27  1  0
 16 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.263   4.001   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       5.596   6.311   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.597   2.461   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.931   1.691   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       8.264   1.691   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      10.931   4.771   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.598   6.311   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.266   4.771   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    1    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

COMPND    HMDB0257975
HETATM    1  N1  UNL     1      -3.431   2.363  -0.023  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.124   1.029  -0.494  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.820   0.539  -1.415  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.011   0.256   0.108  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.322  -0.508  -0.981  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.149  -1.298  -0.391  1.00  0.00           C  
HETATM    7  N2  UNL     1       0.683  -0.298   0.193  1.00  0.00           N  
HETATM    8  C5  UNL     1       2.053  -0.361  -0.192  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.752   0.886   0.235  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.150   1.862   0.781  1.00  0.00           O  
HETATM   11  C7  UNL     1       4.201   1.031   0.036  1.00  0.00           C  
HETATM   12  O3  UNL     1       4.837   0.056  -0.491  1.00  0.00           O  
HETATM   13  O4  UNL     1       4.887   2.155   0.384  1.00  0.00           O  
HETATM   14  C8  UNL     1      -0.657  -2.358   0.455  1.00  0.00           C  
HETATM   15  O5  UNL     1      -0.376  -2.386   1.687  1.00  0.00           O  
HETATM   16  O6  UNL     1      -1.474  -3.383  -0.052  1.00  0.00           O  
HETATM   17  H1  UNL     1      -2.667   3.057  -0.086  1.00  0.00           H  
HETATM   18  H2  UNL     1      -4.362   2.583   0.360  1.00  0.00           H  
HETATM   19  H3  UNL     1      -2.474  -0.466   0.824  1.00  0.00           H  
HETATM   20  H4  UNL     1      -1.355   0.972   0.651  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.885   0.196  -1.712  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.031  -1.186  -1.479  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.439  -1.786  -1.236  1.00  0.00           H  
HETATM   24  H8  UNL     1       0.564  -0.193   1.228  1.00  0.00           H  
HETATM   25  H9  UNL     1       2.575  -1.183   0.400  1.00  0.00           H  
HETATM   26  H10 UNL     1       2.207  -0.591  -1.262  1.00  0.00           H  
HETATM   27  H11 UNL     1       4.673   3.105   0.094  1.00  0.00           H  
HETATM   28  H12 UNL     1      -1.883  -4.092   0.508  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   14   23
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   10   11
CONECT   11   12   12   13
CONECT   13   27
CONECT   14   15   15   16
CONECT   16   28
END

HMDB0257975
     RDKit          3D
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.4313    2.3630   -0.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    1.0285   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.5390   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112    0.2558    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.5080   -0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -1.2981   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -0.2981    0.1933 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0529   -0.3605   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.8858    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1501    1.8620    0.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    1.0310    0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.0562   -0.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869    2.1550    0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571   -2.3579    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3761   -2.3865    1.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744   -3.3830   -0.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    3.0572   -0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    2.5834    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.4664    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552    0.9720    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850    0.1963   -1.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -1.1863   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390   -1.7860   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644   -0.1933    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -1.1833    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -0.5906   -1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    3.1053    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8827   -4.0925    0.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
  6 14  1  0
 14 15  2  0
 14 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
 13 27  1  0
 16 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoate	Generator
2-[(2-Carboxy-2-oxoethyl)amino]-4-(C-hydroxycarbonimidoyl)butanoate	HMDB

Chemical Formula

C₈H₁₂N₂O₆

Average Molecular Weight

232.192

Monoisotopic Molecular Weight

232.069536114

IUPAC Name

4-carbamoyl-2-[(2-carboxy-2-oxoethyl)amino]butanoic acid

Traditional Name

4-carbamoyl-2-[(2-carboxy-2-oxoethyl)amino]butanoic acid

CAS Registry Number

Not Available

SMILES

NC(=O)CCC(NCC(=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C8H12N2O6/c9-6(12)2-1-4(7(13)14)10-3-5(11)8(15)16/h4,10H,1-3H2,(H2,9,12)(H,13,14)(H,15,16)

InChI Key

FBZQQZFTYAAHAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

Alpha-amino acid
Short-chain keto acid
Alpha-keto acid
Dicarboxylic acid or derivatives
Keto acid
Alpha-aminoketone
Alpha-hydroxy ketone
Amino acid
Ketone
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Organic nitrogen compound
Carbonyl group
Amine
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2	ALOGPS
logP	-4.2	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	1.24	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.79 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	49.32 m³·mol⁻¹	ChemAxon
Polarizability	20.72 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	144.551	30932474
DeepCCS	[M-H]-	142.193	30932474
DeepCCS	[M-2H]-	177.55	30932474
DeepCCS	[M+Na]+	153.089	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.83 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7034 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.11 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	436.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	275.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	42.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	163.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	61.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	286.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	234.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	912.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	569.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	41.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	751.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	187.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	267.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	719.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	547.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	420.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid	NC(=O)CCC(NCC(=O)C(O)=O)C(O)=O	3007.7	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid	NC(=O)CCC(NCC(=O)C(O)=O)C(O)=O	1770.2	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid	NC(=O)CCC(NCC(=O)C(O)=O)C(O)=O	2375.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2326.4	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2187.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	3386.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(=O)C(=O)O	2403.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(=O)C(=O)O	2290.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NCC(=O)C(=O)O	2917.8	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C	2348.4	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C	2311.5	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #11	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C	2934.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #12	C[Si](C)(C)OC(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2525.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #12	C[Si](C)(C)OC(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	2439.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #12	C[Si](C)(C)OC(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)C(=O)O	3236.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2476.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2391.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #13	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3180.9	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #14	C[Si](C)(C)N(CC(=O)C(=O)O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2457.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #14	C[Si](C)(C)N(CC(=O)C(=O)O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2383.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #14	C[Si](C)(C)N(CC(=O)C(=O)O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3089.3	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(NCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2265.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(NCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2241.9	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(NCC(=O)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2789.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2293.3	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2171.1	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3375.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2372.5	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	2363.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O	3089.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2415.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2187.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	3401.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2376.1	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2284.7	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #6	C[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2998.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(CC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2322.0	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(CC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2336.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #7	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(CC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2952.3	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2407.6	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	2375.7	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #8	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C	3053.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2441.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2234.7	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TMS,isomer #9	C[Si](C)(C)OC(=O)C(CCC(N)=O)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3461.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2368.2	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2317.2	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #1	C[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2690.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C	2459.3	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C	2379.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #10	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C	2735.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #11	C[Si](C)(C)OC(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2579.4	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #11	C[Si](C)(C)OC(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2465.6	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #11	C[Si](C)(C)OC(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)C(=O)O	2987.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2377.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2183.2	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #2	C[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3177.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2361.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2321.7	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2559.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(CC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2291.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(CC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2304.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #4	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(CC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2600.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2453.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2404.4	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #5	C[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)O[Si](C)(C)C	2858.2	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2436.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2320.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #6	C[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2853.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2437.2	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2396.2	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #7	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2763.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC=C(O[Si](C)(C)C)C(=O)O	2518.1	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC=C(O[Si](C)(C)C)C(=O)O	2438.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #8	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)NC=C(O[Si](C)(C)C)C(=O)O	2834.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2459.3	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2364.7	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TMS,isomer #9	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2827.2	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2403.0	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2390.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C	2530.8	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2400.6	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2316.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #2	C[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2577.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2432.4	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2394.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #3	C[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2462.9	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2524.5	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2397.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #4	C[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	2721.2	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2561.9	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2446.1	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TMS,isomer #5	C[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(C=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2700.1	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2492.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2409.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,6TMS,isomer #1	C[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	2507.3	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2961.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2682.6	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3408.8	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(=O)C(=O)O	3082.1	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(=O)C(=O)O	2855.9	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NCC(=O)C(=O)O	3060.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	3042.5	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	2851.2	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	3110.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3163.9	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	2952.9	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O	3262.7	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3129.6	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2829.6	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3264.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CC(=O)C(=O)O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3117.0	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CC(=O)C(=O)O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2898.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)N(CC(=O)C(=O)O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3186.3	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(NCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2947.7	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(NCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2803.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(NCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3008.7	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.0	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2770.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3414.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3024.6	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2824.3	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3176.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3049.5	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2655.2	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3449.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3061.6	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2845.5	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3115.2	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3015.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2837.1	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3128.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3094.1	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2865.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3162.3	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3079.3	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2724.5	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(N)=O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3493.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3206.3	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2924.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCC(NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3021.8	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	3345.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	3094.9	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	3038.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3400.9	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3050.6	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(=CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)C(=O)O	3210.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3210.1	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2830.6	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3359.7	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3232.6	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3035.4	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2936.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3190.9	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3013.2	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3004.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3314.0	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3020.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C	3088.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3271.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2895.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3132.6	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3311.6	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3071.1	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3061.4	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O	3371.5	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O	3068.1	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC=C(O[Si](C)(C)C(C)(C)C)C(=O)O	3081.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3314.0	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2964.9	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3126.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3496.8	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3140.8	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(=CNC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2969.0	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3426.2	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3038.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCC(C(=O)O[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.1	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3495.0	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.4	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)C(=O)CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2968.5	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3552.5	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3125.0	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)C(=CN(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3085.2	Standard polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3602.2	Semi standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3196.1	Standard non polar	33892256
(2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(C=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3082.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-6900000000-cdfd8d46cec4edb454ae	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76069317

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid (HMDB0257975)

MOL for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

3D MOL for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

3D SDF for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

3D-SDF for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

PDB for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

3D PDB for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

SMILES for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

INCHI for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

Structure for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

3D Structure for HMDB0257975 ((2S)-5-Amino-2-[(2-carboxy-2-oxoethyl)amino]-5-oxopentanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra