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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 18:41:14 UTC

Update Date

2021-09-26 23:14:09 UTC

HMDB ID

HMDB0257656

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid, also known as 2-amino-5-carbamimidamido-4-methylpentanoate, 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 a significant number of articles have been published on (2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s)-2-amino-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-Amino-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

HMDB0257656
     RDKit          3D
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.4922   -1.9497    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.5917    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.7770   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    0.4790   -0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    0.7766   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.0626   -1.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -0.0919   -0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.1207   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.3233    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.9649    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.0447   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    0.5212   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    2.3047   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.9207    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -2.4449    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -2.5723    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.0418    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.2457    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.4015   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    2.8718   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.1815   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -0.2877   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.5557    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.0580   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.4913   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.8826    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.8358    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.2651    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.8109   -0.6325 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

  Mrv1652309112120412D          

 13 12  0  0  0  0            999 V2000
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    0.6039    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
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257656

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16N4O2/c1-4(3-11-7(9)10)2-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)

> <INCHI_KEY>
PBBWIAQSYZNWPA-UHFFFAOYSA-N

> <FORMULA>
C7H16N4O2

> <MOLECULAR_WEIGHT>
188.231

> <EXACT_MASS>
188.127325771

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.753636574179712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.68

> <JCHEM_LOGP>
-2.8694259084108724

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4829387371145737

> <JCHEM_PKA_STRONGEST_BASIC>
11.999114236310847

> <JCHEM_POLAR_SURFACE_AREA>
127.71999999999998

> <JCHEM_REFRACTIVITY>
48.1019

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0257656
     RDKit          3D
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.4922   -1.9497    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.5917    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.7770   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    0.4790   -0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    0.7766   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.0626   -1.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -0.0919   -0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.1207   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.3233    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.9649    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.0447   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    0.5212   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    2.3047   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.9207    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -2.4449    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -2.5723    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.0418    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.2457    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.4015   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    2.8718   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.1815   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -0.2877   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.5557    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.0580   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.4913   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.8826    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.8358    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.2651    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.8109   -0.6325 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  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       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286   3.437   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       4.620   1.127   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       5.954   4.977   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.956   3.437   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0      12.622   1.127   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

COMPND    HMDB0257656
HETATM    1  C1  UNL     1      -0.492  -1.950   0.747  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.019  -0.592   0.301  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.244  -0.777  -0.520  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.765   0.479  -0.988  1.00  0.00           N  
HETATM    5  C4  UNL     1       3.013   0.777  -1.053  1.00  0.00           C  
HETATM    6  N2  UNL     1       3.364   2.063  -1.540  1.00  0.00           N  
HETATM    7  N3  UNL     1       4.063  -0.092  -0.673  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.088   0.121  -0.469  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.299   0.323   0.374  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.817  -0.965   0.790  1.00  0.00           N  
HETATM   11  C7  UNL     1      -3.380   1.045  -0.328  1.00  0.00           C  
HETATM   12  O1  UNL     1      -4.496   0.521  -0.468  1.00  0.00           O  
HETATM   13  O2  UNL     1      -3.143   2.305  -0.827  1.00  0.00           O  
HETATM   14  H1  UNL     1      -0.929  -1.921   1.761  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.183  -2.445   0.027  1.00  0.00           H  
HETATM   16  H3  UNL     1       0.439  -2.572   0.864  1.00  0.00           H  
HETATM   17  H4  UNL     1       0.228  -0.042   1.259  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.992  -1.246   0.123  1.00  0.00           H  
HETATM   19  H6  UNL     1       0.964  -1.401  -1.400  1.00  0.00           H  
HETATM   20  H7  UNL     1       3.219   2.872  -0.869  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.739   2.181  -2.500  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.810  -0.288  -1.373  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.154  -0.556   0.255  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.688   1.058  -0.908  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.421  -0.491  -1.357  1.00  0.00           H  
HETATM   26  H13 UNL     1      -1.982   0.883   1.304  1.00  0.00           H  
HETATM   27  H14 UNL     1      -3.238  -0.836   1.739  1.00  0.00           H  
HETATM   28  H15 UNL     1      -3.539  -1.265   0.084  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.278   2.811  -0.632  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    8   17
CONECT    3    4   18   19
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   20   21
CONECT    7   22   23
CONECT    8    9   24   25
CONECT    9   10   11   26
CONECT   10   27   28
CONECT   11   12   12   13
CONECT   13   29
END

HMDB0257656
     RDKit          3D
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid
 29 28  0  0  0  0  0  0  0  0999 V2000
   -0.4922   -1.9497    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -0.5917    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -0.7770   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7653    0.4790   -0.9880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    0.7766   -1.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    2.0626   -1.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631   -0.0919   -0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.1207   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    0.3233    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.9649    0.7897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797    1.0447   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4961    0.5212   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435    2.3047   -0.8269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.9207    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830   -2.4449    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4388   -2.5723    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -0.0418    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919   -1.2457    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.4015   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    2.8718   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7386    2.1815   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8096   -0.2877   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.5557    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6885    1.0580   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.4913   -1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9819    0.8826    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.8358    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5390   -1.2651    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    2.8109   -0.6325 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
  9 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoate	Generator
2-Amino-5-carbamimidamido-4-methylpentanoate	HMDB

Chemical Formula

C₇H₁₆N₄O₂

Average Molecular Weight

188.231

Monoisotopic Molecular Weight

188.127325771

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C7H16N4O2/c1-4(3-11-7(9)10)2-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)

InChI Key

PBBWIAQSYZNWPA-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
Fatty acyl
Fatty acid
Guanidine
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Carboximidamide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Primary aliphatic amine
Imine
Organic oxide
Carbonyl group
Organic oxygen compound
Primary amine
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.7	ALOGPS
logP	-2.9	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	2.48	ChemAxon
pKa (Strongest Basic)	12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	127.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	48.1 m³·mol⁻¹	ChemAxon
Polarizability	19.75 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]+	141.503	30932474
DeepCCS	[M-H]-	137.676	30932474
DeepCCS	[M-2H]-	174.884	30932474
DeepCCS	[M+Na]+	150.543	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid	CC(CN=C(N)N)CC(N)C(O)=O	2664.5	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid	CC(CN=C(N)N)CC(N)C(O)=O	1667.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid	CC(CN=C(N)N)CC(N)C(O)=O	2260.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2021.9	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	1813.8	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	3704.9	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #2	CC(CN=C(N)N)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1918.5	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #2	CC(CN=C(N)N)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1785.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #2	CC(CN=C(N)N)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3635.1	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #3	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N)C(=O)O	2150.9	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #3	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N)C(=O)O	1763.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #3	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N)C(=O)O	3727.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2110.5	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	1803.3	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	3627.3	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #5	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2123.7	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #5	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	1959.9	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #5	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	3861.3	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #6	CC(CN=C(N)N)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2098.2	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #6	CC(CN=C(N)N)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1885.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TMS,isomer #6	CC(CN=C(N)N)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3833.8	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2123.3	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	1819.8	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	3318.9	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #2	CC(CN=C(N)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2059.7	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #2	CC(CN=C(N)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1829.1	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #2	CC(CN=C(N)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3409.5	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2060.3	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	1984.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	3567.7	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2082.3	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1918.3	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3601.2	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2204.5	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	1815.0	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	3329.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2183.1	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	1992.5	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	3372.2	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2168.2	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	1981.8	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #7	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	3404.5	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2257.7	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1937.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3521.1	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2159.8	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1862.1	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #1	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2992.7	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2124.4	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2021.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #2	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2998.9	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2081.4	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	1990.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3237.5	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2204.2	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1947.5	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3365.9	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2201.3	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2015.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #5	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2900.8	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2365.0	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1932.9	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3123.2	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #7	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2230.5	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #7	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	2205.1	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #7	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O	3037.9	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #8	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2309.0	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #8	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2099.5	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TMS,isomer #8	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3332.4	Standard polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2134.6	Semi standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2047.8	Standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2622.6	Standard polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2310.4	Semi standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	1999.7	Standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2858.3	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #3	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2175.2	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #3	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2222.8	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #3	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N)C(=O)O[Si](C)(C)C	2733.8	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2317.1	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2119.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #4	CC(CN=C(N)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3222.5	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #5	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2253.7	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #5	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2211.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #5	CC(CN=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(N[Si](C)(C)C)C(=O)O	2573.8	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2376.3	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2122.0	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TMS,isomer #6	CC(CN=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)CC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2760.0	Standard polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2206.5	Semi standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2254.2	Standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2324.1	Standard polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2360.7	Semi standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2173.0	Standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2530.5	Standard polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2453.5	Semi standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2333.5	Standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2445.5	Standard polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2473.3	Semi standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2375.2	Standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C)[Si](C)(C)C	2296.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2419.5	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2193.9	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #1	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	3737.7	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #2	CC(CN=C(N)N)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2324.1	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #2	CC(CN=C(N)N)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2234.7	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #2	CC(CN=C(N)N)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3680.0	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #3	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2583.0	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #3	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2134.2	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #3	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	3548.9	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2524.7	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2181.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	3638.7	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #5	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2502.9	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #5	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2338.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #5	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	3816.5	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #6	CC(CN=C(N)N)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2485.2	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #6	CC(CN=C(N)N)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2276.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,2TBDMS,isomer #6	CC(CN=C(N)N)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3823.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2720.7	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2316.8	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #1	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	3289.7	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #2	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2659.5	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #2	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2358.5	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #2	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3526.6	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2666.4	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	2536.5	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O[Si](C)(C)C(C)(C)C	3658.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2679.8	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2525.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #4	CC(CN=C(N)N)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3679.8	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2851.9	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2276.1	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #5	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	3276.3	Standard polar	33892256
(2S)-2-Amino-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)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2773.9	Semi standard non polar	33892256
(2S)-2-Amino-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)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	2529.6	Standard non polar	33892256
(2S)-2-Amino-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)[Si](C)(C)C(C)(C)C)CC(N)C(=O)O	3284.5	Standard polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O	2756.0	Semi standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O	2523.9	Standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O	3506.1	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2835.4	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2446.6	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,3TBDMS,isomer #8	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3591.3	Standard polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2966.0	Semi standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2523.0	Standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3103.2	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #2	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(N)C(=O)O[Si](C)(C)C(C)(C)C	2902.7	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #2	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(N)C(=O)O[Si](C)(C)C(C)(C)C	2689.9	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #2	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(N)C(=O)O[Si](C)(C)C(C)(C)C	3125.8	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2901.5	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2703.9	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #3	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3443.8	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.3	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2646.9	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #4	CC(CN=C(N)N[Si](C)(C)C(C)(C)C)CC(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3518.6	Standard polar	33892256
(2S)-2-Amino-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)[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	3002.8	Semi standard non polar	33892256
(2S)-2-Amino-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)[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	2682.6	Standard non polar	33892256
(2S)-2-Amino-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)[Si](C)(C)C(C)(C)C)CC(N[Si](C)(C)C(C)(C)C)C(=O)O	3059.5	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #6	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3129.8	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #6	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2585.1	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #6	CC(CN=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3181.6	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #7	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(N)C(=O)O	3011.1	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #7	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(N)C(=O)O	2852.8	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #7	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(N)C(=O)O	3128.1	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #8	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3080.1	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #8	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2768.5	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,4TBDMS,isomer #8	CC(CN=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3502.4	Standard polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3121.5	Semi standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2887.9	Standard non polar	33892256
(2S)-2-Amino-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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2969.8	Standard polar	33892256
(2S)-2-Amino-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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3287.3	Semi standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2844.4	Standard non polar	33892256
(2S)-2-Amino-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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3112.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #3	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(N)C(=O)O[Si](C)(C)C(C)(C)C	3163.6	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #3	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(N)C(=O)O[Si](C)(C)C(C)(C)C	3040.1	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #3	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(N)C(=O)O[Si](C)(C)C(C)(C)C	3025.1	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #4	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3288.6	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #4	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2994.8	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #4	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3498.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #5	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(N[Si](C)(C)C(C)(C)C)C(=O)O	3228.9	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #5	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(N[Si](C)(C)C(C)(C)C)C(=O)O	3041.4	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #5	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(N[Si](C)(C)C(C)(C)C)C(=O)O	2904.9	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #6	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3343.2	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #6	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2949.7	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,5TBDMS,isomer #6	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3023.4	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #1	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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3364.0	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #1	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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3248.0	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #1	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(N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2857.6	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #2	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3510.0	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #2	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3175.5	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #2	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2964.3	Standard polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #3	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3572.0	Semi standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #3	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3303.0	Standard non polar	33892256
(2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid,6TBDMS,isomer #3	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([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2910.8	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-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9200000000-494180a5288b5de0d8fa	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S)-2-Amino-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-Amino-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-Amino-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-Amino-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-Amino-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-Amino-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-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11184473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21584104

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-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid (HMDB0257656)

MOL for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D MOL for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D SDF for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D-SDF for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

PDB for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D PDB for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

SMILES for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

INCHI for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

Structure for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

3D Structure for HMDB0257656 ((2S)-2-Amino-5-(diaminomethylideneamino)-4-methylpentanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra