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Showing metabocard for 2-(Carbamoylamino)propanoic acid (HMDB0242123)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-27 00:10:39 UTC
Update Date2022-09-22 18:34:33 UTC
HMDB IDHMDB0242123
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-(Carbamoylamino)propanoic acid
Description2-(Carbamoylamino)propanoic acid belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on 2-(Carbamoylamino)propanoic acid.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0242123 (2-(Carbamoylamino)propanoic acid)


  Mrv1652312102023032D          

  9  8  0  0  0  0            999 V2000
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for HMDB0242123 (2-(Carbamoylamino)propanoic acid)

HMDB0242123
     RDKit          3D
2-(Carbamoylamino)propanoic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.5518   -0.8558    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.1120   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.0532    0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.5213   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -0.4060   -0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -1.0640   -1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    1.2671   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.2332   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    1.4665   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.7097    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.2500    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.1833    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.6096   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.3951    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.4304    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -1.1599   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    2.1324   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  9 17  1  0
M  END
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3D SDF for HMDB0242123 (2-(Carbamoylamino)propanoic acid)


  Mrv1652312102023032D          

  9  8  0  0  0  0            999 V2000
    1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242123

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)

> <INCHI_KEY>
LUSWEUMSEVLFEQ-UHFFFAOYSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.119

> <EXACT_MASS>
132.053492126

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.870589674518891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(carbamoylamino)propanoic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0934102453333332

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.01964763815361

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.774616853492188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5552078650871226

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
28.617800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamoyl-alanine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0242123 (2-(Carbamoylamino)propanoic acid)

HMDB0242123
     RDKit          3D
2-(Carbamoylamino)propanoic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
   -1.5518   -0.8558    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -0.1120   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171   -0.0532    0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.5213   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -0.4060   -0.0944 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563   -1.0640   -1.6846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    1.2671   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3810    2.2332   -0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4715    1.4665   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -1.7097    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0842   -1.2500    1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3721   -0.1833    1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -0.6096   -1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.3951    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369    0.4304    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -1.1599   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    2.1324   -0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  2  7  1  0
  7  8  2  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  5 15  1  0
  5 16  1  0
  9 17  1  0
M  END
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PDB for HMDB0242123 (2-(Carbamoylamino)propanoic acid)

HEADER    PROTEIN                                 10-DEC-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-DEC-20         0                                  
HETATM    1  C   UNK     0       2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.357   1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.644   2.104   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       4.977  -0.206   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0242123 (2-(Carbamoylamino)propanoic acid)

COMPND    HMDB0242123
HETATM    1  C1  UNL     1      -1.552  -0.856   0.761  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.664  -0.112  -0.157  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.717  -0.053   0.202  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.797  -0.521  -0.560  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.129  -0.406  -0.094  1.00  0.00           N  
HETATM    6  O1  UNL     1       1.656  -1.064  -1.685  1.00  0.00           O  
HETATM    7  C4  UNL     1      -1.154   1.267  -0.386  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.381   2.233  -0.253  1.00  0.00           O  
HETATM    9  O3  UNL     1      -2.471   1.466  -0.747  1.00  0.00           O  
HETATM   10  H1  UNL     1      -2.043  -1.710   0.257  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.084  -1.250   1.672  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.372  -0.183   1.092  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.702  -0.610  -1.172  1.00  0.00           H  
HETATM   14  H5  UNL     1       0.914   0.395   1.145  1.00  0.00           H  
HETATM   15  H6  UNL     1       3.437   0.430   0.437  1.00  0.00           H  
HETATM   16  H7  UNL     1       3.817  -1.160  -0.280  1.00  0.00           H  
HETATM   17  H8  UNL     1      -3.043   2.132  -0.232  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    7   13
CONECT    3    4   14
CONECT    4    5    6    6
CONECT    5   15   16
CONECT    7    8    8    9
CONECT    9   17
END
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SMILES for HMDB0242123 (2-(Carbamoylamino)propanoic acid)

CC(NC(N)=O)C(O)=O
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INCHI for HMDB0242123 (2-(Carbamoylamino)propanoic acid)

InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-(Carbamoylamino)propanoateGenerator
Chemical FormulaC4H8N2O3
Average Molecular Weight132.119
Monoisotopic Molecular Weight132.053492126
IUPAC Name2-(carbamoylamino)propanoic acid
Traditional NameN-carbamoyl-alanine
CAS Registry NumberNot Available
SMILES
CC(NC(N)=O)C(O)=O
InChI Identifier
InChI=1S/C4H8N2O3/c1-2(3(7)8)6-4(5)9/h2H,1H3,(H,7,8)(H3,5,6,9)
InChI KeyLUSWEUMSEVLFEQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids. N-carbamoyl-alpha amino acids are compounds containing an alpha amino acid which bears an carbamoyl group at its terminal nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentN-carbamoyl-alpha amino acids
Alternative Parents
Substituents
  • N-carbamoyl-alpha-amino acid
  • Alanine or derivatives
  • Urea
  • Carbonic acid derivative
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
DispositionNot Available
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-1.1ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)3.77ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area92.42 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.62 m³·mol⁻¹ChemAxon
Polarizability11.87 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]+123.20930932474
DeepCCS[M-H]-120.39930932474
DeepCCS[M-2H]-156.85730932474
DeepCCS[M+Na]+131.65930932474
AllCCS[M+H]+131.932859911
AllCCS[M+H-H2O]+127.832859911
AllCCS[M+NH4]+135.732859911
AllCCS[M+Na]+136.832859911
AllCCS[M-H]-124.732859911
AllCCS[M+Na-2H]-127.532859911
AllCCS[M+HCOO]-130.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(Carbamoylamino)propanoic acidCC(NC(N)=O)C(O)=O2290.3Standard polar33892256
2-(Carbamoylamino)propanoic acidCC(NC(N)=O)C(O)=O1234.2Standard non polar33892256
2-(Carbamoylamino)propanoic acidCC(NC(N)=O)C(O)=O1623.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(Carbamoylamino)propanoic acid,2TMS,isomer #1CC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1556.7Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #1CC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C1422.3Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #1CC(NC(=O)N[Si](C)(C)C)C(=O)O[Si](C)(C)C2065.6Standard polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1448.3Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C1406.4Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #2CC(C(=O)O[Si](C)(C)C)N(C(N)=O)[Si](C)(C)C2140.4Standard polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #3CC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1548.0Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #3CC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1443.2Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #3CC(C(=O)O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C2090.7Standard polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #4CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1614.5Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #4CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O1486.2Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TMS,isomer #4CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O2325.1Standard polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1536.6Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1501.5Standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C1747.9Standard polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #2CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1586.1Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #2CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1504.4Standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #2CC(NC(=O)N([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C1845.0Standard polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #3CC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1644.4Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #3CC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1590.8Standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TMS,isomer #3CC(C(=O)O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1876.5Standard polar33892256
2-(Carbamoylamino)propanoic acid,4TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1666.3Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,4TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1642.0Standard non polar33892256
2-(Carbamoylamino)propanoic acid,4TMS,isomer #1CC(C(=O)O[Si](C)(C)C)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C1608.4Standard polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #1CC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2006.2Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #1CC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1793.8Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #1CC(NC(=O)N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2136.2Standard polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #2CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C1905.1Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #2CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C1828.9Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #2CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(N)=O)[Si](C)(C)C(C)(C)C2282.1Standard polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #3CC(C(=O)O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1993.3Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #3CC(C(=O)O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1849.2Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #3CC(C(=O)O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2170.9Standard polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #4CC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2045.0Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #4CC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O1868.6Standard non polar33892256
2-(Carbamoylamino)propanoic acid,2TBDMS,isomer #4CC(NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(=O)O2264.3Standard polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2198.5Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2094.7Standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2113.7Standard polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #2CC(NC(=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)C2235.4Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #2CC(NC(=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)C2110.8Standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #2CC(NC(=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)C2137.1Standard polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #3CC(C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2276.0Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #3CC(C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2180.8Standard non polar33892256
2-(Carbamoylamino)propanoic acid,3TBDMS,isomer #3CC(C(=O)O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2174.0Standard polar33892256
2-(Carbamoylamino)propanoic acid,4TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2495.5Semi standard non polar33892256
2-(Carbamoylamino)propanoic acid,4TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2409.3Standard non polar33892256
2-(Carbamoylamino)propanoic acid,4TBDMS,isomer #1CC(C(=O)O[Si](C)(C)C(C)(C)C)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2116.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Carbamoylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-49e36808f64a77594bf12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(Carbamoylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Carbamoylamino)propanoic acid 10V, Positive-QTOFsplash10-0006-9300000000-5978f3de8d12444e1e722021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Carbamoylamino)propanoic acid 20V, Positive-QTOFsplash10-00di-9000000000-98d31941e193df1bd5212021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Carbamoylamino)propanoic acid 40V, Positive-QTOFsplash10-0006-9000000000-4f81f2be8e49b74768d82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Carbamoylamino)propanoic acid 10V, Negative-QTOFsplash10-000i-9000000000-83875d710aab43e3f3f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Carbamoylamino)propanoic acid 20V, Negative-QTOFsplash10-000i-9000000000-8232134e74b01c2e2b142021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(Carbamoylamino)propanoic acid 40V, Negative-QTOFsplash10-0006-9000000000-27c58558c828b5d30dbc2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID377278
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound426409
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. Kong SW, Hernandez-Ferrer C: Assessment of coverage for endogenous metabolites and exogenous chemical compounds using an untargeted metabolomics platform. Pac Symp Biocomput. 2020;25:587-598. [PubMed:31797630 ]