Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:16:40 UTC

Update Date

2021-09-26 22:58:13 UTC

HMDB ID

HMDB0248109

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(2-Aminopropanylamino)-4-carbamoylbutyric acid

Description

2-[(2-amino-1-hydroxypropylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on 2-[(2-amino-1-hydroxypropylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(2-aminopropanylamino)-4-carbamoylbutyric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(2-Aminopropanylamino)-4-carbamoylbutyric 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

HMDB0248109
     RDKit          3D
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.3864    1.1887    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    0.8024   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.4285   -1.8171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.2088   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.2429   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -0.0427    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -1.0537    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.5418    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.0448   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.5232   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.1219   -1.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.4101    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.5479    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.0913    3.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.5422    2.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    1.8648    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.8040    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.3305    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    1.7405   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.1767   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -0.5223   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    0.8303    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.8652    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.1744    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.4115    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -0.7266   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.8652   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    2.0453   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.7049   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -3.2589    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END

  Mrv0541 02051311302D          

 15 14  0  0  0  0            999 V2000
    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
    4.4270    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    1.3184    0.0000 N   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
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    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
    7.9993    1.3184    0.0000 O   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
    6.5704    3.7934    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248109

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N)C(=O)NC(CCC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)

> <INCHI_KEY>
HJCMDXDYPOUFDY-UHFFFAOYSA-N

> <FORMULA>
C8H15N3O4

> <MOLECULAR_WEIGHT>
217.2224

> <EXACT_MASS>
217.106255983

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.049230774313248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-aminopropanamido)-4-carbamoylbutanoic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-4.539714335978656

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.513398952678706

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5716185797798516

> <JCHEM_PKA_STRONGEST_BASIC>
8.388592136288253

> <JCHEM_POLAR_SURFACE_AREA>
135.51000000000002

> <JCHEM_REFRACTIVITY>
50.40730000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-aminopropanamido)-4-carbamoylbutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248109
     RDKit          3D
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.3864    1.1887    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    0.8024   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.4285   -1.8171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.2088   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.2429   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -0.0427    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -1.0537    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.5418    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.0448   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.5232   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.1219   -1.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.4101    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.5479    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.0913    3.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.5422    2.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    1.8648    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.8040    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.3305    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    1.7405   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.1767   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -0.5223   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    0.8303    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.8652    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.1744    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.4115    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -0.7266   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.8652   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    2.0453   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.7049   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -3.2589    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END

HEADER    PROTEIN                                 05-FEB-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-13         0                                  
HETATM    1  N   UNK     0       9.597   4.001   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.264   6.311   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.930   2.461   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      16.266   4.771   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      14.932   2.461   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.931   6.311   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.265   7.081   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.597   7.081   0.000  0.00  0.00           O+0
CONECT    1    2    7                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0248109
HETATM    1  C1  UNL     1      -3.386   1.189   0.520  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.588   0.802  -0.712  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.411   0.429  -1.817  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.561  -0.209  -0.430  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.529  -1.243  -1.167  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.625  -0.043   0.635  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.360  -1.054   0.874  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.771  -0.542   0.802  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.099   0.045  -0.554  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.503   0.523  -0.538  1.00  0.00           C  
HETATM   11  N3  UNL     1       4.071   1.122  -1.690  1.00  0.00           N  
HETATM   12  O2  UNL     1       4.214   0.410   0.487  1.00  0.00           O  
HETATM   13  C8  UNL     1       0.155  -1.548   2.278  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.746  -1.091   3.026  1.00  0.00           O  
HETATM   15  O4  UNL     1       0.991  -2.542   2.761  1.00  0.00           O  
HETATM   16  H1  UNL     1      -4.194   1.865   0.167  1.00  0.00           H  
HETATM   17  H2  UNL     1      -2.681   1.804   1.150  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.731   0.330   1.095  1.00  0.00           H  
HETATM   19  H4  UNL     1      -2.039   1.740  -1.016  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.099   1.177  -2.027  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.813  -0.522  -1.751  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.710   0.830   1.198  1.00  0.00           H  
HETATM   23  H8  UNL     1       0.230  -1.865   0.140  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.968   0.174   1.599  1.00  0.00           H  
HETATM   25  H10 UNL     1       2.449  -1.412   0.952  1.00  0.00           H  
HETATM   26  H11 UNL     1       2.032  -0.727  -1.347  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.393   0.865  -0.816  1.00  0.00           H  
HETATM   28  H13 UNL     1       4.578   2.045  -1.632  1.00  0.00           H  
HETATM   29  H14 UNL     1       4.029   0.705  -2.645  1.00  0.00           H  
HETATM   30  H15 UNL     1       1.271  -3.259   2.101  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    4   19
CONECT    3   20   21
CONECT    4    5    5    6
CONECT    6    7   22
CONECT    7    8   13   23
CONECT    8    9   24   25
CONECT    9   10   26   27
CONECT   10   11   12   12
CONECT   11   28   29
CONECT   13   14   14   15
CONECT   15   30
END

HMDB0248109
     RDKit          3D
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.3864    1.1887    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882    0.8024   -0.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111    0.4285   -1.8171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5611   -0.2088   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -1.2429   -1.1670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -0.0427    0.6348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -1.0537    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713   -0.5418    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.0448   -0.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.5232   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.1219   -1.6904 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138    0.4101    0.4870 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -1.5479    2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456   -1.0913    3.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -2.5422    2.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    1.8648    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.8040    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7312    0.3305    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0394    1.7405   -1.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993    1.1767   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8130   -0.5223   -1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    0.8303    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -1.8652    0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.1744    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491   -1.4115    0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319   -0.7266   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.8652   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    2.0453   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.7049   -2.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710   -3.2589    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  7 13  1  0
 13 14  2  0
 13 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  6 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 11 28  1  0
 11 29  1  0
 15 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-[(2-Amino-1-hydroxypropylidene)amino]-4-(C-hydroxycarbonimidoyl)butanoate	Generator
a-Q Dipeptide	HMDB
Ala-GLN	HMDB
Alanine glutamine dipeptide	HMDB
Alanine-glutamine dipeptide	HMDB
Alanylglutamine	HMDB
AQ dipeptide	HMDB
L-Alanyl-L-glutamine	HMDB

Chemical Formula

C₈H₁₅N₃O₄

Average Molecular Weight

217.2224

Monoisotopic Molecular Weight

217.106255983

IUPAC Name

2-(2-aminopropanamido)-4-carbamoylbutanoic acid

Traditional Name

2-(2-aminopropanamido)-4-carbamoylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC(CCC(N)=O)C(O)=O

InChI Identifier

InChI=1S/C8H15N3O4/c1-4(9)7(13)11-5(8(14)15)2-3-6(10)12/h4-5H,2-3,9H2,1H3,(H2,10,12)(H,11,13)(H,14,15)

InChI Key

HJCMDXDYPOUFDY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Glutamine or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Amine
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3.2	ALOGPS
logP	-4.5	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.57	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	135.51 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	50.41 m³·mol⁻¹	ChemAxon
Polarizability	21.05 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]+	143.945	30932474
DeepCCS	[M-H]-	140.405	30932474
DeepCCS	[M-2H]-	177.505	30932474
DeepCCS	[M+Na]+	153.043	30932474
AllCCS	[M+H]+	148.1	32859911
AllCCS	[M+H-H2O]+	144.7	32859911
AllCCS	[M+NH4]+	151.3	32859911
AllCCS	[M+Na]+	152.2	32859911
AllCCS	[M-H]-	145.3	32859911
AllCCS	[M+Na-2H]-	146.1	32859911
AllCCS	[M+HCOO]-	147.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid	CC(N)C(=O)NC(CCC(N)=O)C(O)=O	2860.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid	CC(N)C(=O)NC(CCC(N)=O)C(O)=O	1811.9	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid	CC(N)C(=O)NC(CCC(N)=O)C(O)=O	2234.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2186.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	2072.2	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C	3458.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #2	CC(N)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2154.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #2	CC(N)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2104.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #2	CC(N)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	3701.5	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #3	CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2083.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #3	CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2086.3	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #3	CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3817.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O	2255.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O	2169.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #4	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O	3304.5	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #5	CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2330.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #5	CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2185.3	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #5	CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3687.8	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2186.6	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	2121.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #6	CC(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C	3435.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #7	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2166.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #7	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2199.8	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #7	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3433.4	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #8	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2311.0	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #8	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2181.5	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TMS,isomer #8	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	3935.6	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2246.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2187.5	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #1	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C	2819.5	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #10	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2247.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #10	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2308.9	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #10	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	3213.8	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #2	CC(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2343.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #2	CC(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2225.3	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #2	CC(C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3258.8	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2181.6	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2170.9	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3147.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #4	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2153.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #4	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2226.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #4	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	3129.7	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #5	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2259.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #5	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2198.5	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #5	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	3425.9	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #6	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2424.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #6	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2295.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #6	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	3003.9	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2252.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2276.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #7	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2838.9	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2370.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2239.2	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O	2979.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #9	CC(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2300.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #9	CC(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2261.6	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TMS,isomer #9	CC(C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3246.1	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #1	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2390.2	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #1	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2332.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #1	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2651.3	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2215.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2274.8	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #2	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2537.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2325.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2272.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	2627.1	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #4	CC(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2329.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #4	CC(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2308.8	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #4	CC(C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3018.7	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2230.7	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2341.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2980.7	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #6	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2384.8	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #6	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2387.3	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #6	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2705.6	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #7	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2530.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #7	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2366.5	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #7	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2799.1	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2326.7	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2355.2	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TMS,isomer #8	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2674.7	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2367.7	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2403.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2431.5	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #2	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2503.5	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #2	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2411.2	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #2	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2503.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2313.2	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2370.3	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #3	CC(N[Si](C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2406.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #4	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2515.5	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #4	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2474.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TMS,isomer #4	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2563.4	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,6TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2536.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,6TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2501.3	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,6TMS,isomer #1	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2356.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2646.7	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	2481.7	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C	3397.9	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #2	CC(N)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2639.0	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #2	CC(N)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2484.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #2	CC(N)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3530.3	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #3	CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2565.5	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #3	CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2484.8	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #3	CC(N)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3730.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2749.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	2535.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #4	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O	3178.8	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #5	CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2780.7	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #5	CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2554.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #5	CC(C(=O)NC(CCC(N)=O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3519.5	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2662.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	2513.6	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #6	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O)[Si](C)(C)C(C)(C)C	3378.4	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #7	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2659.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #7	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2537.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #7	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3340.1	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #8	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2750.8	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #8	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2550.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,2TBDMS,isomer #8	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3644.4	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2928.2	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2735.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #1	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2970.1	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #10	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2924.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #10	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2806.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #10	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3215.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #2	CC(C(=O)NC(CCC(N)=O)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	3007.0	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #2	CC(C(=O)NC(CCC(N)=O)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	2759.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #2	CC(C(=O)NC(CCC(N)=O)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	3265.7	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2868.5	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2738.8	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(N)=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #4	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2846.0	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #4	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2765.8	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #4	CC(N)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3189.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #5	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2928.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #5	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2769.2	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #5	CC(N)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3320.3	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #6	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3088.0	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #6	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2806.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #6	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3079.9	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2950.2	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2768.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #7	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3005.4	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3065.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	2795.6	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O	3063.8	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #9	CC(C(=O)N(C(CCC(N)=O)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	2983.8	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #9	CC(C(=O)N(C(CCC(N)=O)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	2786.0	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,3TBDMS,isomer #9	CC(C(=O)N(C(CCC(N)=O)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	3269.3	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #1	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)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	3272.9	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #1	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)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	2995.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #1	CC(C(=O)NC(CCC(=O)N[Si](C)(C)C(C)(C)C)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	2956.5	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3110.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2965.3	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #2	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2921.3	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3220.2	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2975.9	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2945.0	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #4	CC(C(=O)N(C(CCC(N)=O)C(=O)O[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	3193.6	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #4	CC(C(=O)N(C(CCC(N)=O)C(=O)O[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	3009.9	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #4	CC(C(=O)N(C(CCC(N)=O)C(=O)O[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	3207.5	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3123.8	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3027.1	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #5	CC(N)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3151.8	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #6	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)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	3246.5	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #6	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)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	3023.5	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #6	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)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	2995.9	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #7	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3359.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #7	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3051.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #7	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3029.9	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3220.2	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	3009.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,4TBDMS,isomer #8	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2984.7	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #1	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[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	3422.3	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #1	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[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	3221.5	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #1	CC(C(=O)N(C(CCC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[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	2914.6	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3550.4	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3229.4	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #2	CC(C(=O)NC(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2919.7	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3394.1	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3205.7	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #3	CC(N[Si](C)(C)C(C)(C)C)C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2905.2	Standard polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #4	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3546.6	Semi standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #4	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3265.5	Standard non polar	33892256
2-(2-Aminopropanylamino)-4-carbamoylbutyric acid,5TBDMS,isomer #4	CC(C(=O)N(C(CCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2954.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-5c6a207d0afa1a5f0bbd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9220000000-c7c0ceee0860e4c5c5fe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 10V, Positive-QTOF	splash10-0v4i-3490000000-3a7be969fd9d6dfc534c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 20V, Positive-QTOF	splash10-0006-9510000000-53b3c9095cc478a10348	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 40V, Positive-QTOF	splash10-0znd-9300000000-f527ee7881039b68cd93	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 10V, Negative-QTOF	splash10-014j-1790000000-6c1818833a96de30002d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 20V, Negative-QTOF	splash10-006w-4910000000-d8459b79adced1bfff3d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 40V, Negative-QTOF	splash10-0006-9200000000-d7ac4daea7ebb6ac4463	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 10V, Positive-QTOF	splash10-014j-0690000000-7883273ff04d1de6e691	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 20V, Positive-QTOF	splash10-0f89-2910000000-d67d9db5627a5074b52c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 40V, Positive-QTOF	splash10-001l-9100000000-463460ddfcf4eb7a8a4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 10V, Negative-QTOF	splash10-014j-0970000000-4da7557ee9f722a95abe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 20V, Negative-QTOF	splash10-002n-5910000000-fc649f183ba843a20f14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid 40V, Negative-QTOF	splash10-0006-9300000000-97df4c6d0ac84debe12e	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

471999

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

542027

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 2-(2-Aminopropanylamino)-4-carbamoylbutyric acid (HMDB0248109)

MOL for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D MOL for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D SDF for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D-SDF for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

PDB for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D PDB for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

SMILES for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

INCHI for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

Structure for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

3D Structure for HMDB0248109 (2-(2-Aminopropanylamino)-4-carbamoylbutyric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra