N-carbamoylglycine (CHEM042321)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-27 01:58:42 UTC
Update Date2016-11-09 01:22:39 UTC
Accession NumberCHEM042321
Identification
Common NameN-carbamoylglycine
ClassSmall Molecule
DescriptionA member of the class of ureas obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CarbamoylglycineChEBI
Glycoluric acidChEBI
Hydantoic acidChEBI
N-CarbamylglycineChEBI
GlycolateGenerator
Glycolic acidGenerator
HydantoateGenerator
Chemical FormulaC3H6N2O3
Average Molecular Mass118.092 g/mol
Monoisotopic Mass118.038 g/mol
CAS Registry NumberNot Available
IUPAC Name2-[(C-hydroxycarbonimidoyl)amino]acetic acid
Traditional Name(C-hydroxycarbonimidoylamino)acetic acid
SMILESOC(=O)CNC(O)=N
InChI IdentifierInChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
InChI KeyKZVRXPPUJQRGFN-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
  • 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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.28 g/LALOGPS
logP-1.6ALOGPS
logP-2.4ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-2.5ChemAxon
pKa (Strongest Basic)15ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area93.41 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.06 m³·mol⁻¹ChemAxon
Polarizability10 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00or-9600000000-c4e3696eb1428d7f2189Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-9100000000-b5142c40ac1a9c7e9485Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9000000000-0871699ef94f6b7914d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9200000000-dec0fe202abbf59bbf42Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-39b2965ceffa93934fbcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-ccf535dce673c2a272ccSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0096-9100000000-4a03bd5a4bbcf43be1fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-411a1a6eae4ab195e937Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-4f1f0e4d0208f1f7ea51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00dl-9100000000-a5b4fdc5f245f6556056Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-9000000000-11ebda758aa2d8338ad8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c5299Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0304424
FooDB IDFDB031034
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDN-CARBAMOYLGLYCINE
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID9626
ChEBI ID133351
PubChem Compound ID10020
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=10760258
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1282214
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=12882309
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=3745168
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=6462666
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6799889
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=8055933
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=8572888
9.