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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:22:18 UTC

Update Date

2021-09-26 22:57:00 UTC

HMDB ID

HMDB0247365

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid

Description

2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid, also known as ADR 925 or icrf-198, belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-[(2-amino-2-oxoethyl)-[(2s)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic 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

HMDB0247365
     RDKit          3D
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]pr...
 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.4785   -1.1347   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -0.1323   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.0560    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.4292   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    1.0157    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.7494    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    1.8630   -0.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.3002    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.7324   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.8305    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -1.7867    1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -2.9993   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.3460    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    0.8964    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    1.4556   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    2.6754   -0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.9424   -1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.4264   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -1.7351    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -2.3918    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.2603    2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -1.3423   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.6564   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -2.0634   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.8647   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    0.9359    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.7968    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.7512    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.3398    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    1.5896   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    2.2333   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.0089   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.3284   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.1743    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    0.8209    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.6505    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    3.4865   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    2.7492   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -1.2034   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.3114   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.1440    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
M  END


  Mrv1652309112102222D          

 21 20  0  0  0  0            999 V2000
    4.7927    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -1.3381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9825   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -2.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3328   -2.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -3.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4129    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8729    1.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429    1.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0627    1.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6830   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7632    0.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0332   -1.3381    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247365

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(CN(CC(N)=O)CC(O)=O)N(CC(N)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N4O6/c1-7(15(4-9(13)17)6-11(20)21)2-14(3-8(12)16)5-10(18)19/h7H,2-6H2,1H3,(H2,12,16)(H2,13,17)(H,18,19)(H,20,21)

> <INCHI_KEY>
YXWHFCSUHVBWFG-UHFFFAOYSA-N

> <FORMULA>
C11H20N4O6

> <MOLECULAR_WEIGHT>
304.303

> <EXACT_MASS>
304.13828438

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.542388290840314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carbamoylmethyl)({1-[(carbamoylmethyl)(carboxymethyl)amino]propan-2-yl})amino]acetic acid

> <ALOGPS_LOGP>
-2.21

> <JCHEM_LOGP>
-5.4554667296705

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.364629368372259

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.898941323728381

> <JCHEM_PKA_STRONGEST_BASIC>
2.966892489931299

> <JCHEM_POLAR_SURFACE_AREA>
167.26

> <JCHEM_REFRACTIVITY>
70.4088

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(carbamoylmethyl)({1-[(carbamoylmethyl)(carboxymethyl)amino]propan-2-yl})amino]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247365
     RDKit          3D
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]pr...
 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.4785   -1.1347   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -0.1323   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.0560    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.4292   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    1.0157    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.7494    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    1.8630   -0.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.3002    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.7324   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.8305    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -1.7867    1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -2.9993   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.3460    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    0.8964    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    1.4556   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    2.6754   -0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.9424   -1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.4264   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -1.7351    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -2.3918    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.2603    2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -1.3423   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.6564   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -2.0634   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.8647   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    0.9359    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.7968    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.7512    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.3398    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    1.5896   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    2.2333   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.0089   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.3284   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.1743    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    0.8209    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.6505    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    3.4865   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    2.7492   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -1.2034   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.3114   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.1440    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  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       8.946   0.413   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.954  -0.752   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.450  -2.207   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       7.938  -2.498   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.434  -3.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.442  -5.117   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.954  -4.826   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       7.938  -6.572   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.418  -1.625   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.914  -3.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       4.410  -0.461   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      11.467  -0.461   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.971   0.995   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.963   2.159   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      11.467   3.614   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       9.450   1.868   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.475  -1.625   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.987  -1.334   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      14.491   0.121   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      14.995  -2.498   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   40    0
END

COMPND    HMDB0247365
HETATM    1  C1  UNL     1      -0.478  -1.135  -1.576  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.592  -0.132  -0.517  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.524   0.056   0.438  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.824   0.429  -0.049  1.00  0.00           N  
HETATM    5  C4  UNL     1       2.645   1.016   0.983  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.781   1.749   0.410  1.00  0.00           C  
HETATM    7  N2  UNL     1       3.941   1.863  -0.983  1.00  0.00           N  
HETATM    8  O1  UNL     1       4.646   2.300   1.136  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.490  -0.732  -0.640  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.779  -1.831   0.281  1.00  0.00           C  
HETATM   11  O2  UNL     1       2.554  -1.787   1.490  1.00  0.00           O  
HETATM   12  O3  UNL     1       3.334  -2.999  -0.215  1.00  0.00           O  
HETATM   13  N3  UNL     1      -1.769  -0.346   0.345  1.00  0.00           N  
HETATM   14  C8  UNL     1      -2.469   0.896   0.547  1.00  0.00           C  
HETATM   15  C9  UNL     1      -3.112   1.456  -0.650  1.00  0.00           C  
HETATM   16  N4  UNL     1      -3.824   2.675  -0.517  1.00  0.00           N  
HETATM   17  O4  UNL     1      -3.085   0.942  -1.791  1.00  0.00           O  
HETATM   18  C10 UNL     1      -2.605  -1.426  -0.074  1.00  0.00           C  
HETATM   19  C11 UNL     1      -3.549  -1.735   1.027  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.590  -2.392   0.879  1.00  0.00           O  
HETATM   21  O6  UNL     1      -3.250  -1.260   2.328  1.00  0.00           O  
HETATM   22  H1  UNL     1      -1.521  -1.342  -1.964  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.011  -0.656  -2.485  1.00  0.00           H  
HETATM   24  H3  UNL     1       0.041  -2.063  -1.354  1.00  0.00           H  
HETATM   25  H4  UNL     1      -0.819   0.865  -1.044  1.00  0.00           H  
HETATM   26  H5  UNL     1       0.210   0.936   1.111  1.00  0.00           H  
HETATM   27  H6  UNL     1       0.533  -0.797   1.156  1.00  0.00           H  
HETATM   28  H7  UNL     1       1.932   1.751   1.504  1.00  0.00           H  
HETATM   29  H8  UNL     1       2.998   0.340   1.775  1.00  0.00           H  
HETATM   30  H9  UNL     1       4.839   1.590  -1.423  1.00  0.00           H  
HETATM   31  H10 UNL     1       3.149   2.233  -1.573  1.00  0.00           H  
HETATM   32  H11 UNL     1       2.059  -1.009  -1.584  1.00  0.00           H  
HETATM   33  H12 UNL     1       3.545  -0.328  -0.893  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.306  -3.174   0.003  1.00  0.00           H  
HETATM   35  H14 UNL     1      -3.121   0.821   1.419  1.00  0.00           H  
HETATM   36  H15 UNL     1      -1.684   1.650   0.849  1.00  0.00           H  
HETATM   37  H16 UNL     1      -3.386   3.486  -0.037  1.00  0.00           H  
HETATM   38  H17 UNL     1      -4.775   2.749  -0.898  1.00  0.00           H  
HETATM   39  H18 UNL     1      -3.223  -1.203  -0.969  1.00  0.00           H  
HETATM   40  H19 UNL     1      -1.978  -2.311  -0.267  1.00  0.00           H  
HETATM   41  H20 UNL     1      -2.308  -1.144   2.630  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   13   25
CONECT    3    4   26   27
CONECT    4    5    9
CONECT    5    6   28   29
CONECT    6    7    8    8
CONECT    7   30   31
CONECT    9   10   32   33
CONECT   10   11   11   12
CONECT   12   34
CONECT   13   14   18
CONECT   14   15   35   36
CONECT   15   16   17   17
CONECT   16   37   38
CONECT   18   19   39   40
CONECT   19   20   20   21
CONECT   21   41
END

HMDB0247365
     RDKit          3D
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]pr...
 41 40  0  0  0  0  0  0  0  0999 V2000
   -0.4785   -1.1347   -1.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -0.1323   -0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5244    0.0560    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8242    0.4292   -0.0493 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    1.0157    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7813    1.7494    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410    1.8630   -0.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.3002    1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896   -0.7324   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795   -1.8305    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5536   -1.7867    1.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -2.9993   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7691   -0.3460    0.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695    0.8964    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1122    1.4556   -0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241    2.6754   -0.5165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    0.9424   -1.7913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6049   -1.4264   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5488   -1.7351    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -2.3918    0.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2504   -1.2603    2.3281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -1.3423   -1.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.6564   -2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -2.0634   -1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.8647   -1.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100    0.9359    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -0.7968    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316    1.7512    1.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    0.3398    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    1.5896   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1494    2.2333   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -1.0089   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448   -0.3284   -0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -3.1743    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    0.8209    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839    1.6505    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    3.4865   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746    2.7492   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -1.2034   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -2.3114   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -1.1440    2.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  2 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  7 31  1  0
  9 32  1  0
  9 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 16 37  1  0
 16 38  1  0
 18 39  1  0
 18 40  1  0
 21 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetate	Generator
ADR 925	HMDB
ADR-925	HMDB
ICRF 198, (+-)-isomer	HMDB
ICRF-198	HMDB
N,N'-((1S)-1-methyl-1,2-ethanediyl)-bis(N-(2-amino-2-oxoethyl))glycine	HMDB

Chemical Formula

C₁₁H₂₀N₄O₆

Average Molecular Weight

304.303

Monoisotopic Molecular Weight

304.13828438

IUPAC Name

2-[(carbamoylmethyl)({1-[(carbamoylmethyl)(carboxymethyl)amino]propan-2-yl})amino]acetic acid

Traditional Name

[(carbamoylmethyl)({1-[(carbamoylmethyl)(carboxymethyl)amino]propan-2-yl})amino]acetic acid

CAS Registry Number

Not Available

SMILES

CC(CN(CC(N)=O)CC(O)=O)N(CC(N)=O)CC(O)=O

InChI Identifier

InChI=1S/C11H20N4O6/c1-7(15(4-9(13)17)6-11(20)21)2-14(3-8(12)16)5-10(18)19/h7H,2-6H2,1H3,(H2,12,16)(H2,13,17)(H,18,19)(H,20,21)

InChI Key

YXWHFCSUHVBWFG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

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 acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Alpha-amino acid
Dicarboxylic acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Primary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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)

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	-2.2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	2.97	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.26 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	70.41 m³·mol⁻¹	ChemAxon
Polarizability	28.54 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]+	168.934	30932474
DeepCCS	[M-H]-	166.576	30932474
DeepCCS	[M-2H]-	199.463	30932474
DeepCCS	[M+Na]+	175.028	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid	CC(CN(CC(N)=O)CC(O)=O)N(CC(N)=O)CC(O)=O	3287.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid	CC(CN(CC(N)=O)CC(O)=O)N(CC(N)=O)CC(O)=O	2393.2	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid	CC(CN(CC(N)=O)CC(O)=O)N(CC(N)=O)CC(O)=O	2757.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	2661.2	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	2617.0	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	4437.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #10	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2835.5	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #10	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2815.4	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #10	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3917.6	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #2	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2663.1	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #2	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2620.8	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #2	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	4444.8	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #3	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	2715.2	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #3	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	2765.1	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #3	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	3950.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O	2795.9	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O	2670.8	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O	4388.6	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #5	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2793.8	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #5	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2688.3	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #5	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	4384.3	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2721.7	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2762.9	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3954.5	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	2795.4	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	2683.6	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	4381.5	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #8	CC(CN(CC(N)=O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2800.5	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #8	CC(CN(CC(N)=O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2669.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #8	CC(CN(CC(N)=O)CC(=O)O)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	4391.1	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #9	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	2832.8	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #9	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	2816.4	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TMS,isomer #9	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	3919.8	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2651.3	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2770.9	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3602.5	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	2766.8	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	2699.3	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C	4163.0	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #3	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2766.8	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #3	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2703.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #3	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	4166.3	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	2809.4	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	2813.6	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C	3567.1	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #5	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2802.2	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #5	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2823.9	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #5	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3599.0	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2803.5	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2820.9	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3603.6	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2809.0	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2813.6	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3566.3	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #8	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2965.6	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #8	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2884.3	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TMS,isomer #8	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3625.0	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2770.7	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	2830.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C	3265.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #2	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2772.0	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #2	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2831.8	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #2	CC(CN(CC(=O)N[Si](C)(C)C)CC(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3263.4	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2939.9	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2894.3	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3294.3	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #4	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2944.6	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #4	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2893.4	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TMS,isomer #4	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3294.6	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,6TMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2943.5	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,6TMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	2909.4	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,6TMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)CC(=O)N([Si](C)(C)C)[Si](C)(C)C	3047.8	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	3373.2	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	3133.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	4286.3	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #10	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3489.8	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #10	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3240.1	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #10	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3885.0	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #2	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3372.0	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #2	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3137.8	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #2	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	4291.3	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #3	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3395.1	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #3	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3201.4	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #3	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3884.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O	3465.9	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O	3162.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O	4222.2	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #5	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3467.1	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #5	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3179.9	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #5	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4230.1	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3395.1	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3201.7	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3887.8	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	3466.6	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	3175.1	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	4229.2	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #8	CC(CN(CC(N)=O)CC(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3466.8	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #8	CC(CN(CC(N)=O)CC(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3169.2	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #8	CC(CN(CC(N)=O)CC(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4225.4	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #9	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3489.9	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #9	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3236.1	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,3TBDMS,isomer #9	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3885.9	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3564.8	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3365.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #1	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3731.1	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	3669.2	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	3349.1	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #2	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C	4088.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #3	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3672.6	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #3	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3355.0	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #3	CC(CN(CC(N)=O)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4090.5	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3695.0	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3396.7	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #4	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C	3709.6	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #5	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3692.3	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #5	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3409.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #5	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3726.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3692.1	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3406.0	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #6	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3729.8	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3695.0	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3402.2	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #7	CC(CN(CC(=O)O)CC(=O)N[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3710.9	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #8	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3789.2	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #8	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3452.7	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,4TBDMS,isomer #8	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3739.1	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3861.9	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3569.3	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #1	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C	3581.6	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #2	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3873.1	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #2	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3574.5	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #2	CC(CN(CC(=O)N[Si](C)(C)C(C)(C)C)CC(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3580.5	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.4	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3625.3	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #3	CC(CN(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3571.7	Standard polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #4	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4002.1	Semi standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #4	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3625.9	Standard non polar	33892256
2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid,5TBDMS,isomer #4	CC(CN(CC(=O)O)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)CC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9780000000-061d0001a9b33d728fba	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid 10V, Positive-QTOF	splash10-05fr-0945000000-12dd9b5b29253df039e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid 20V, Positive-QTOF	splash10-00bi-0931000000-1de0ddd8533eb25247e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid 40V, Positive-QTOF	splash10-02tc-5900000000-395aee83de5172ebf8ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid 10V, Negative-QTOF	splash10-0udi-0009000000-cdf24057f10a8c280bc2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid 20V, Negative-QTOF	splash10-0pbc-3963000000-55670ba8c2169cdb3dfe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid 40V, Negative-QTOF	splash10-0006-9500000000-445341751cca7d2158e3	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

112425

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126521

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 2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid (HMDB0247365)

MOL for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D MOL for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D SDF for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D-SDF for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

PDB for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D PDB for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

SMILES for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

INCHI for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

Structure for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

3D Structure for HMDB0247365 (2-[(2-Amino-2-oxoethyl)-[(2S)-2-[(2-amino-2-oxoethyl)-(carboxymethyl)amino]propyl]amino]acetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra