Back to Compounds

Showing Compound (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine (FDB013493)

Record Information
Version1.0
Creation date2010-04-08 22:10:45 UTC
Update date2018-05-29 01:05:27 UTC
Primary IDFDB013493
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine
Description(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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 (S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine.
CAS Number176698-63-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-[(4-Hydroxy-1-methyl-2,5-dihydro-1H-imidazol-2-ylidene)amino]propanoateHMDB
Predicted Properties
PropertyValueSource
Water Solubility7.65 g/LALOGPS
logP-0.72ALOGPS
logP-1.1ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)3.94ChemAxon
pKa (Strongest Basic)1.62ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area82 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.67 m³·mol⁻¹ChemAxon
Polarizability17.69 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H11N3O3
IUPAC name2-[(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)amino]propanoic acid
InChI IdentifierInChI=1S/C7H11N3O3/c1-4(6(12)13)8-7-9-5(11)3-10(7)2/h4H,3H2,1-2H3,(H,12,13)(H,8,9,11)
InChI KeySKIVBBIKOOPRPR-UHFFFAOYSA-N
Isomeric SMILESCC(NC1=NC(=O)CN1C)C(O)=O
Average Molecular Weight185.1805
Monoisotopic Molecular Weight185.080041233
Classification
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine 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 ParentAlanine and derivatives
Alternative Parents
Substituents
  • Alanine or derivatives
  • Imidazolyl carboxylic acid derivative
  • Imidazolinone
  • 2-imidazoline
  • Guanidine
  • N-acylimine
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboximidamide
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Organoheterocyclic compound
  • Azacycle
  • Organonitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9700000000-0fa661292b2b4e3d7591Spectrum
Predicted GC-MS(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9510000000-6bc5a654fdb014532341Spectrum
Predicted GC-MS(S)-N-(4,5-Dihydro-1-methyl-4-oxo-1H-imidazol-2-yl)alanine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-1900000000-5ddaa24e87fb156768b82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-3900000000-9ae5a87ef8751707de342016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0005-9200000000-6dad34d36a9c386287cf2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-01q9-3900000000-56f094a0e869d4b5b7f52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9200000000-3784812aed84b462ecf72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9100000000-7bd9f8616d386eb8cc492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-1c7812cb950496bafeba2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-3900000000-e849704bd2053e1b760d2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-7ccbda008504680c6e982021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-424898ae244f57e911422021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-7900000000-309a97625c0a5dcf39a22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0296-9300000000-342e61836d476fc9e60a2021-09-24View Spectrum
NMRNot Available
ChemSpider ID13719779
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15820851
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34912
CRC / DFC (Dictionary of Food Compounds) IDJCO65-V:JDH45-N
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference