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Showing metabocard for Dicarbamoyl (2S)-2-aminopentanedioate (HMDB0258093)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 19:17:14 UTC
Update Date2021-09-26 23:14:46 UTC
HMDB IDHMDB0258093
Secondary Accession NumbersNone
Metabolite Identification
Common NameDicarbamoyl (2S)-2-aminopentanedioate
Description{[2-amino-5-(C-hydroxycarbonimidoyloxy)-5-oxopentanoyl]oxy}carboximidic acid belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on {[2-amino-5-(C-hydroxycarbonimidoyloxy)-5-oxopentanoyl]oxy}carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dicarbamoyl (2s)-2-aminopentanedioate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dicarbamoyl (2S)-2-aminopentanedioate 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)


  Mrv1652309112121172D          

 16 15  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)

HMDB0258093
     RDKit          3D
Dicarbamoyl (2S)-2-aminopentanedioate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.6461    0.9905    2.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.1604    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.0903    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.3616    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -1.1639   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.3867   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -1.7278   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.9597   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    0.5029   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    1.1721   -1.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    0.7274   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.4339    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.1724   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.3474    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -0.2483    1.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    1.0628    2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054    1.9766    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.6830    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -1.6936    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -2.7924   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.0385   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.3490   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.9717   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.8823   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    1.6715   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.5260    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.4170    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 15 26  1  0
 15 27  1  0
M  END
Download

3D SDF for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)


  Mrv1652309112121172D          

 16 15  0  0  0  0            999 V2000
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    4.0954    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258093

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H11N3O6/c8-3(5(12)16-7(10)14)1-2-4(11)15-6(9)13/h3H,1-2,8H2,(H2,9,13)(H2,10,14)

> <INCHI_KEY>
MVHVWFHSXLHXEU-UHFFFAOYSA-N

> <FORMULA>
C7H11N3O6

> <MOLECULAR_WEIGHT>
233.18

> <EXACT_MASS>
233.064785086

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.73799028907127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-5-(carbamoyloxy)-5-oxopentanoyl carbamate

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-1.7773004949999995

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.337578591204117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.790897929371457

> <JCHEM_PKA_STRONGEST_BASIC>
7.3659371601427175

> <JCHEM_POLAR_SURFACE_AREA>
164.80000000000004

> <JCHEM_REFRACTIVITY>
47.5177

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-(carbamoyloxy)-5-oxopentanoyl carbamate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)

HMDB0258093
     RDKit          3D
Dicarbamoyl (2S)-2-aminopentanedioate
 27 26  0  0  0  0  0  0  0  0999 V2000
   -3.6461    0.9905    2.0474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.1604    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1910   -0.0903    0.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -0.3616    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7716   -1.1639   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -1.3867   -1.1302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4147   -1.7278   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.9597   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4005    0.5029   -1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    1.1721   -1.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796    0.7274   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.4339    0.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467    0.1724   -0.0122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3913    0.3474    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877   -0.2483    1.1060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    1.0628    2.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054    1.9766    1.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6754    0.6830    3.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -1.6936    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4736   -2.7924   -0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.0385   -2.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2989   -1.3490   -1.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275    0.9717   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258    1.8823   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    1.6715   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -0.5260    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2724   -0.4170    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  1 17  1  0
  1 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 15 26  1  0
 15 27  1  0
M  END
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PDB for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)

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      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.907   3.795   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       7.906   6.105   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       9.240   3.795   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      17.242   3.795   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      18.576   6.105   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      21.243   6.105   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      19.909   3.795   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      15.908   7.645   0.000  0.00  0.00           N+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    9                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END
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3D PDB for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)

COMPND    HMDB0258093
HETATM    1  N1  UNL     1      -3.646   0.990   2.047  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.276   0.160   0.958  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.191  -0.090   0.110  1.00  0.00           O  
HETATM    4  O2  UNL     1      -1.994  -0.362   0.804  1.00  0.00           O  
HETATM    5  C2  UNL     1      -1.772  -1.164  -0.314  1.00  0.00           C  
HETATM    6  O3  UNL     1      -2.713  -1.387  -1.130  1.00  0.00           O  
HETATM    7  C3  UNL     1      -0.415  -1.728  -0.495  1.00  0.00           C  
HETATM    8  C4  UNL     1       0.277  -0.960  -1.613  1.00  0.00           C  
HETATM    9  C5  UNL     1       0.400   0.503  -1.302  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.846   1.172  -1.100  1.00  0.00           N  
HETATM   11  C6  UNL     1       1.280   0.727  -0.099  1.00  0.00           C  
HETATM   12  O4  UNL     1       0.859   1.434   0.853  1.00  0.00           O  
HETATM   13  O5  UNL     1       2.547   0.172  -0.012  1.00  0.00           O  
HETATM   14  C7  UNL     1       3.391   0.347   1.069  1.00  0.00           C  
HETATM   15  N3  UNL     1       4.688  -0.248   1.106  1.00  0.00           N  
HETATM   16  O6  UNL     1       2.971   1.063   2.037  1.00  0.00           O  
HETATM   17  H1  UNL     1      -3.905   1.977   1.838  1.00  0.00           H  
HETATM   18  H2  UNL     1      -3.675   0.683   3.036  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.157  -1.694   0.432  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.474  -2.792  -0.809  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.293  -1.039  -2.557  1.00  0.00           H  
HETATM   22  H6  UNL     1       1.299  -1.349  -1.803  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.927   0.972  -2.151  1.00  0.00           H  
HETATM   24  H8  UNL     1      -0.826   1.882  -0.341  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.101   1.672  -1.981  1.00  0.00           H  
HETATM   26  H10 UNL     1       5.058  -0.526   2.041  1.00  0.00           H  
HETATM   27  H11 UNL     1       5.272  -0.417   0.262  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25
CONECT   11   12   12   13
CONECT   13   14
CONECT   14   15   16   16
CONECT   15   26   27
END
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SMILES for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)

NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O
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INCHI for HMDB0258093 (Dicarbamoyl (2S)-2-aminopentanedioate)

InChI=1S/C7H11N3O6/c8-3(5(12)16-7(10)14)1-2-4(11)15-6(9)13/h3H,1-2,8H2,(H2,9,13)(H2,10,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[2-amino-5-(C-hydroxycarbonimidoyloxy)-5-oxopentanoyl]oxy}carboximidateGenerator
Dicarbamoyl (2S)-2-aminopentanedioic acidGenerator
Chemical FormulaC7H11N3O6
Average Molecular Weight233.18
Monoisotopic Molecular Weight233.064785086
IUPAC Name2-amino-5-(carbamoyloxy)-5-oxopentanoyl carbamate
Traditional Name2-amino-5-(carbamoyloxy)-5-oxopentanoyl carbamate
CAS Registry NumberNot Available
SMILES
NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O
InChI Identifier
InChI=1S/C7H11N3O6/c8-3(5(12)16-7(10)14)1-2-4(11)15-6(9)13/h3H,1-2,8H2,(H2,9,13)(H2,10,14)
InChI KeyMVHVWFHSXLHXEU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentGlutamic acid and derivatives
Alternative Parents
Substituents
  • Glutamic acid or derivatives
  • Dicarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.2ALOGPS
logP-1.8ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)13.79ChemAxon
pKa (Strongest Basic)7.37ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area164.8 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity47.52 m³·mol⁻¹ChemAxon
Polarizability20.74 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+146.50430932474
DeepCCS[M-H]-144.14630932474
DeepCCS[M-2H]-178.49230932474
DeepCCS[M+Na]+154.21930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dicarbamoyl (2S)-2-aminopentanedioateNC(CCC(=O)OC(N)=O)C(=O)OC(N)=O2485.1Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioateNC(CCC(=O)OC(N)=O)C(=O)OC(N)=O1741.6Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioateNC(CCC(=O)OC(N)=O)C(=O)OC(N)=O2046.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #1C[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O2078.8Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #1C[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O2096.2Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #1C[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O4522.1Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(N)=O2061.2Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(N)=O2177.8Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(N)=O4638.9Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(N)=O2061.7Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(N)=O2181.6Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(N)=O4631.3Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(N)=O2137.5Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(N)=O2251.2Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(N)=O3871.6Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N[Si](C)(C)C2138.9Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N[Si](C)(C)C2249.0Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N[Si](C)(C)C3864.6Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #3C[Si](C)(C)N(C(CCC(=O)OC(N)=O)C(=O)OC(N)=O)[Si](C)(C)C2274.1Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #3C[Si](C)(C)N(C(CCC(=O)OC(N)=O)C(=O)OC(N)=O)[Si](C)(C)C2254.6Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #3C[Si](C)(C)N(C(CCC(=O)OC(N)=O)C(=O)OC(N)=O)[Si](C)(C)C4369.7Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #4C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N[Si](C)(C)C2127.3Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #4C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N[Si](C)(C)C2339.5Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #4C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N[Si](C)(C)C3997.4Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #5C[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(N)=O)[Si](C)(C)C2183.9Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #5C[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(N)=O)[Si](C)(C)C2296.5Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #5C[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(N)=O)[Si](C)(C)C4452.4Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #6C[Si](C)(C)N(C(=O)OC(=O)C(N)CCC(=O)OC(N)=O)[Si](C)(C)C2184.7Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #6C[Si](C)(C)N(C(=O)OC(=O)C(N)CCC(=O)OC(N)=O)[Si](C)(C)C2295.7Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TMS,isomer #6C[Si](C)(C)N(C(=O)OC(=O)C(N)CCC(=O)OC(N)=O)[Si](C)(C)C4451.0Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(=O)N[Si](C)(C)C2215.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(=O)N[Si](C)(C)C2402.2Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(=O)N[Si](C)(C)C3204.1Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #2C[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC(N)=O2213.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #2C[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC(N)=O2355.9Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #2C[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC(N)=O3575.3Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2314.9Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2342.2Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C3629.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #4C[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2208.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #4C[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2345.6Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #4C[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C3571.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #5C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2314.4Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #5C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C2347.1Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #5C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C3623.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #6C[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2255.2Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #6C[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2422.0Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #6C[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C3663.6Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #7C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2252.9Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #7C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2419.8Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TMS,isomer #7C[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C3671.3Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2280.6Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2444.0Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #1C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C2891.0Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2369.1Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2438.5Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2956.0Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2272.5Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2434.6Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2897.5Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #4C[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2384.7Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #4C[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2434.7Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #4C[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3383.6Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #5C[Si](C)(C)N(C(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2392.7Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #5C[Si](C)(C)N(C(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2433.8Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #5C[Si](C)(C)N(C(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3381.4Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #6C[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2278.5Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #6C[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2516.0Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TMS,isomer #6C[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C3392.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #1C[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2324.5Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #1C[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2499.6Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #1C[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C2685.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2432.6Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2502.3Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #2C[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2742.3Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2431.8Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2493.7Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TMS,isomer #3C[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2746.3Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,6TMS,isomer #1C[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2568.5Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,6TMS,isomer #1C[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2578.5Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,6TMS,isomer #1C[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C2595.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O2295.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O2346.4Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(N)=O4480.2Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(N)=O2282.3Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(N)=O2384.3Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(N)=O4565.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(N)=O2280.6Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(N)=O2392.0Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(N)=O4560.9Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(N)=O2572.5Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(N)=O2587.9Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(N)=O3727.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N[Si](C)(C)C(C)(C)C2567.4Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N[Si](C)(C)C(C)(C)C2591.1Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N[Si](C)(C)C(C)(C)C3722.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CCC(=O)OC(N)=O)C(=O)OC(N)=O)[Si](C)(C)C(C)(C)C2680.4Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CCC(=O)OC(N)=O)C(=O)OC(N)=O)[Si](C)(C)C(C)(C)C2616.2Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N(C(CCC(=O)OC(N)=O)C(=O)OC(N)=O)[Si](C)(C)C(C)(C)C4187.0Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N[Si](C)(C)C(C)(C)C2588.4Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N[Si](C)(C)C(C)(C)C2660.5Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N[Si](C)(C)C(C)(C)C3790.1Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(N)=O)[Si](C)(C)C(C)(C)C2595.1Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(N)=O)[Si](C)(C)C(C)(C)C2623.1Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(N)=O)[Si](C)(C)C(C)(C)C4217.0Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)C(N)CCC(=O)OC(N)=O)[Si](C)(C)C(C)(C)C2604.7Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)C(N)CCC(=O)OC(N)=O)[Si](C)(C)C(C)(C)C2631.5Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)C(N)CCC(=O)OC(N)=O)[Si](C)(C)C(C)(C)C4214.0Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N[Si](C)(C)C(C)(C)C2846.3Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N[Si](C)(C)C(C)(C)C2825.2Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N[Si](C)(C)C(C)(C)C3248.9Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(N)=O2856.9Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(N)=O2798.3Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(N)=O3515.4Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2944.1Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2807.5Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3557.4Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2854.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2802.7Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(N)=O)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3512.6Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2946.2Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2815.6Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3552.9Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2880.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2856.9Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(N)CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3545.9Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2881.9Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2860.3Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3552.3Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3123.5Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3010.0Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C3180.7Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3210.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3015.1Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3220.7Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3116.2Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3010.3Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(N[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3183.5Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3208.4Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3024.8Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(C(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3460.3Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3208.2Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3028.0Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)C(CCC(=O)OC(N)=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3456.9Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3145.0Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3086.1Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,4TBDMS,isomer #6CC(C)(C)[Si](C)(C)N(C(=O)OC(=O)CCC(N)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3444.8Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3347.1Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3232.7Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCC(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3118.7Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)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)C3447.3Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)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)C3214.8Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(=O)OC(=O)C(CCC(=O)OC(=O)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)C3150.1Standard polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)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)C3442.1Semi standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)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)C3212.8Standard non polar33892256
Dicarbamoyl (2S)-2-aminopentanedioate,5TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(=O)OC(=O)CCC(C(=O)OC(=O)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)C3152.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbamoyl (2S)-2-aminopentanedioate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01po-9400000000-76ffb688173b8369ee2c2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dicarbamoyl (2S)-2-aminopentanedioate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87142341
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]