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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:40:27 UTC

Update Date

2021-09-26 23:18:05 UTC

HMDB ID

HMDB0260137

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid

Description

5-carbamimidamido-2-[(carboxymethyl)amino]-4-methylpentanoic acid 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 5-carbamimidamido-2-[(carboxymethyl)amino]-4-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-(carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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

HMDB0260137
     RDKit          3D
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    1.0645    0.0508    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.1211   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.0754   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.9052   -0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.6087   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.6943   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -0.7153    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.9529   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -0.8480    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    0.4252   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.6450    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    1.9538    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    2.7012   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    2.3844    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -1.8850   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -1.6054   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -3.2083   -0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.8599    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.0261    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.9760    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    1.1227   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.0819   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.0789   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.4041    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.6860   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.9896    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.3991   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.9519   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.8685   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.0077    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.5996   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.1348    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.5563    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    2.7682    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -3.9137   -0.9824 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  2  3
  5  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END


  Mrv1652309122101402D          

 17 16  0  0  0  0            999 V2000
    7.2849    3.3809    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
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    1.3184    0.0000 N   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  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  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  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260137

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H18N4O4/c1-5(3-13-9(10)11)2-6(8(16)17)12-4-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)

> <INCHI_KEY>
BEUMZLYCBRLYSB-UHFFFAOYSA-N

> <FORMULA>
C9H18N4O4

> <MOLECULAR_WEIGHT>
246.267

> <EXACT_MASS>
246.132805076

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
24.69039609796751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(carboxymethyl)amino]-5-[(diaminomethylidene)amino]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-5.365062691513204

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3860360623498558

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.661774505844148

> <JCHEM_PKA_STRONGEST_BASIC>
11.781191931214002

> <JCHEM_POLAR_SURFACE_AREA>
151.03

> <JCHEM_REFRACTIVITY>
58.9611

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(carboxymethyl)amino]-5-[(diaminomethylidene)amino]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260137
     RDKit          3D
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    1.0645    0.0508    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.1211   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.0754   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.9052   -0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.6087   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.6943   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -0.7153    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.9529   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -0.8480    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    0.4252   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.6450    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    1.9538    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    2.7012   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    2.3844    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -1.8850   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -1.6054   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -3.2083   -0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.8599    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.0261    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.9760    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    1.1227   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.0819   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.0789   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.4041    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.6860   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.9896    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.3991   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.9519   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.8685   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.0077    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.5996   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.1348    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.5563    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    2.7682    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -3.9137   -0.9824 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  2  3
  5  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      12.265   7.081   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.596   4.771   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.930   2.461   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.599   4.001   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      18.933   4.771   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0      17.599   2.461   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0260137
HETATM    1  C1  UNL     1       1.064   0.051   1.140  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.694   0.121  -0.319  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.937  -0.075  -1.141  1.00  0.00           C  
HETATM    4  N1  UNL     1       2.945   0.905  -0.901  1.00  0.00           N  
HETATM    5  C4  UNL     1       4.064   0.609  -0.343  1.00  0.00           C  
HETATM    6  N2  UNL     1       4.987   1.694  -0.163  1.00  0.00           N  
HETATM    7  N3  UNL     1       4.385  -0.715   0.078  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.293  -0.953  -0.680  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.583  -0.848   0.110  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.213   0.425  -0.141  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.298   0.645   0.762  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.952   1.954   0.507  1.00  0.00           C  
HETATM   13  O1  UNL     1      -3.533   2.701  -0.409  1.00  0.00           O  
HETATM   14  O2  UNL     1      -5.028   2.384   1.258  1.00  0.00           O  
HETATM   15  C9  UNL     1      -2.487  -1.885  -0.512  1.00  0.00           C  
HETATM   16  O3  UNL     1      -3.537  -1.605  -1.110  1.00  0.00           O  
HETATM   17  O4  UNL     1      -2.041  -3.208  -0.360  1.00  0.00           O  
HETATM   18  H1  UNL     1       1.687  -0.860   1.279  1.00  0.00           H  
HETATM   19  H2  UNL     1       0.208  -0.026   1.816  1.00  0.00           H  
HETATM   20  H3  UNL     1       1.622   0.976   1.416  1.00  0.00           H  
HETATM   21  H4  UNL     1       0.249   1.123  -0.505  1.00  0.00           H  
HETATM   22  H5  UNL     1       1.708  -0.082  -2.229  1.00  0.00           H  
HETATM   23  H6  UNL     1       2.338  -1.079  -0.907  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.756   2.404   0.549  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.831   1.686  -0.770  1.00  0.00           H  
HETATM   26  H9  UNL     1       4.364  -0.990   1.079  1.00  0.00           H  
HETATM   27  H10 UNL     1       4.644  -1.399  -0.668  1.00  0.00           H  
HETATM   28  H11 UNL     1       0.166  -1.952  -0.535  1.00  0.00           H  
HETATM   29  H12 UNL     1      -0.574  -0.869  -1.748  1.00  0.00           H  
HETATM   30  H13 UNL     1      -1.462  -1.008   1.178  1.00  0.00           H  
HETATM   31  H14 UNL     1      -2.434   0.600  -1.126  1.00  0.00           H  
HETATM   32  H15 UNL     1      -4.067  -0.135   0.604  1.00  0.00           H  
HETATM   33  H16 UNL     1      -2.943   0.556   1.808  1.00  0.00           H  
HETATM   34  H17 UNL     1      -5.822   2.768   0.781  1.00  0.00           H  
HETATM   35  H18 UNL     1      -2.381  -3.914  -0.982  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    8   21
CONECT    3    4   22   23
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   24   25
CONECT    7   26   27
CONECT    8    9   28   29
CONECT    9   10   15   30
CONECT   10   11   31
CONECT   11   12   32   33
CONECT   12   13   13   14
CONECT   14   34
CONECT   15   16   16   17
CONECT   17   35
END

HMDB0260137
     RDKit          3D
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid
 35 34  0  0  0  0  0  0  0  0999 V2000
    1.0645    0.0508    1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    0.1211   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -0.0754   -1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9454    0.9052   -0.9008 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    0.6087   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.6943   -0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -0.7153    0.0781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -0.9529   -0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834   -0.8480    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127    0.4252   -0.1415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984    0.6450    0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523    1.9538    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    2.7012   -0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    2.3844    1.2584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870   -1.8850   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5375   -1.6054   -1.1097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -3.2083   -0.3595 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873   -0.8599    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2078   -0.0261    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.9760    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492    1.1227   -0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.0819   -2.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.0789   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558    2.4041    0.5489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    1.6860   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3637   -0.9896    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435   -1.3991   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -1.9519   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -0.8685   -1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617   -1.0077    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4335    0.5996   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0675   -0.1348    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.5563    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8217    2.7682    0.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3806   -3.9137   -0.9824 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  2  3
  5  6  1  0
  5  7  1  0
  2  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 14 34  1  0
 17 35  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Carbamimidamido-2-[(carboxymethyl)amino]-4-methylpentanoate	Generator
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoate	Generator

Chemical Formula

C₉H₁₈N₄O₄

Average Molecular Weight

246.267

Monoisotopic Molecular Weight

246.132805076

IUPAC Name

2-[(carboxymethyl)amino]-5-[(diaminomethylidene)amino]-4-methylpentanoic acid

Traditional Name

2-[(carboxymethyl)amino]-5-[(diaminomethylidene)amino]-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(CN=C(N)N)CC(NCC(O)=O)C(O)=O

InChI Identifier

InChI=1S/C9H18N4O4/c1-5(3-13-9(10)11)2-6(8(16)17)12-4-7(14)15/h5-6,12H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,13)

InChI Key

BEUMZLYCBRLYSB-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
Branched fatty acid
Methyl-branched fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Fatty acid
Amino acid
Guanidine
Carboxylic acid
Secondary aliphatic amine
Secondary amine
Carboximidamide
Imine
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen 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)

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	-2.4	ALOGPS
logP	-5.4	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	11.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151.03 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	58.96 m³·mol⁻¹	ChemAxon
Polarizability	24.69 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
AllCCS	[M+H]+	155.886	32859911
AllCCS	[M+H-H2O]+	152.634	32859911
AllCCS	[M+Na]+	159.767	32859911
AllCCS	[M+NH4]+	158.9	32859911
AllCCS	[M-H]-	155.226	32859911
AllCCS	[M+Na-2H]-	156.008	32859911
AllCCS	[M+HCOO]-	156.964	32859911
DeepCCS	[M+H]+	151.042	30932474
DeepCCS	[M-H]-	148.473	30932474
DeepCCS	[M-2H]-	184.224	30932474
DeepCCS	[M+Na]+	159.763	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid	CC(CN=C(N)N)CC(NCC(O)=O)C(O)=O	3138.7	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid	CC(CN=C(N)N)CC(NCC(O)=O)C(O)=O	1912.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid	CC(CN=C(N)N)CC(NCC(O)=O)C(O)=O	2574.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,1TMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2359.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,1TMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2097.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,1TMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	4760.1	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #3	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2323.7	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #3	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2135.8	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #3	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4532.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #5	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2306.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #5	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2090.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #5	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	4484.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2509.0	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2129.5	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	4405.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2363.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2104.5	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	4144.9	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #10	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2596.4	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #10	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2112.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #10	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	3980.9	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #11	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2539.0	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #11	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2265.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #11	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	4126.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #2	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2291.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #2	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2136.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #2	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4318.3	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #3	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2538.5	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #3	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2090.2	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #3	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	3982.1	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2462.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2239.2	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	4134.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #5	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2455.7	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #5	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2150.8	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #5	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4194.8	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2528.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2035.5	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	3914.6	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2440.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2196.4	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	4072.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2449.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2117.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	4139.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #9	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O	2574.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #9	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O	2229.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #9	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O	3839.3	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2481.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2113.5	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3565.6	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #10	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O	2614.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #10	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O	2426.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #10	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O	3364.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #11	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2600.7	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #11	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2283.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #11	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	3494.1	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #2	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2384.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #2	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2242.4	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #2	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3915.8	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #3	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2392.1	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #3	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2163.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #3	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	4017.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #4	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2519.4	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #4	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2254.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #4	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	3461.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2555.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2145.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3696.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #6	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2504.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #6	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2285.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #6	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3974.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #7	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2501.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #7	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2208.6	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #7	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	3402.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #8	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2554.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #8	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2116.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #8	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	3630.8	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #9	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2502.1	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #9	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2255.8	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #9	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	3923.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2443.5	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2277.7	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3106.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2504.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2180.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3359.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2464.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2305.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3836.7	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #4	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2549.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #4	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	2459.8	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #4	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O	3047.0	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2534.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2312.2	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	3255.7	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #6	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2534.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #6	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2430.2	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #6	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C	2994.1	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #7	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2536.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #7	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2294.7	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #7	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	3200.0	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #8	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2652.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #8	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	2484.8	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #8	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C	3117.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #1	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2497.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #1	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2481.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #1	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(NCC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2727.0	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2494.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2355.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2961.9	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #3	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2598.1	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #3	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2522.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #3	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2877.3	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #4	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2585.1	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #4	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2506.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TMS,isomer #4	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O)[Si](C)(C)C	2828.7	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,7TMS,isomer #1	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2596.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,7TMS,isomer #1	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2558.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,7TMS,isomer #1	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	2675.7	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,1TBDMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2587.8	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,1TBDMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2279.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,1TBDMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4757.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #3	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2786.0	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #3	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2531.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #3	CC(CN=C(N)N)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4471.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #5	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2765.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #5	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2511.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #5	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4437.9	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2922.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2461.6	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4330.7	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2987.7	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2616.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	4141.8	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #10	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3231.5	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #10	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2550.7	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #10	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3832.0	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #11	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3119.3	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #11	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2734.6	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #11	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4135.6	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #2	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2920.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #2	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2744.8	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #2	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4327.6	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #3	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3188.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #3	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2547.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #3	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3801.0	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3086.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2735.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	4118.1	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #5	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.0	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #5	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.8	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #5	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4204.7	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #6	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3164.0	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #6	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2510.2	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #6	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3758.0	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3061.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2710.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	4081.3	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3081.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2628.6	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4169.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #9	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O	3176.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #9	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O	2702.7	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #9	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O	3684.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3290.4	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2739.2	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3555.8	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #10	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O	3376.5	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #10	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O	3040.5	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #10	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O	3423.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #11	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3395.7	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #11	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2894.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #11	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3554.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #2	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3217.0	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #2	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2909.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #2	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3999.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #3	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3218.1	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #3	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.7	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #3	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4083.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #4	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3325.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #4	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	2905.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #4	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3504.9	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3375.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2763.6	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3661.9	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #6	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3334.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #6	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2937.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #6	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4066.2	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #7	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3317.1	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #7	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	2875.9	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #7	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3470.1	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #8	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3365.5	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #8	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2747.5	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #8	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3624.1	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #9	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3328.4	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #9	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	2922.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #9	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	4035.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3437.0	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3088.3	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3334.3	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #2	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3499.9	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #2	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2977.4	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #2	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3526.6	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3506.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3133.1	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4013.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #4	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3548.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #4	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3244.7	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #4	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O	3270.9	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3570.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3109.7	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3438.5	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #6	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3542.7	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #6	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3222.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #6	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(NCC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C	3241.4	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #7	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3564.2	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #7	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3097.0	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #7	CC(CN=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3405.6	Standard polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #8	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3633.6	Semi standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #8	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3235.5	Standard non polar	33892256
(2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #8	CC(CN=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N(CC(=O)O)[Si](C)(C)C(C)(C)C	3332.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-9630000000-e7263db2bf25c1aa9c57	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic 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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (TBDMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

Not Available

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)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid (HMDB0260137)

MOL for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D MOL for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D SDF for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D-SDF for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

PDB for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D PDB for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

SMILES for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

INCHI for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

Structure for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D Structure for HMDB0260137 ((2S)-2-(Carboxymethylamino)-5-(diaminomethylideneamino)-4-methylpentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra