Record Information
Version1.0
Creation date2010-04-08 22:10:14 UTC
Update date2015-07-20 22:51:49 UTC
Primary IDFDB012564
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameBetamipron
DescriptionBetamipron, also known as betamipron, inn or N-benzoylalanine, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Betamipron is an extremely weak basic (essentially neutral) compound (based on its pKa).
CAS Number3440-28-6
Structure
Thumb
Synonyms
SynonymSource
3-(Benzoylamino)propionic acidHMDB
3-Benzamidopropanoic acidHMDB
3-Benzamidopropionic acidHMDB
Benzoyl-beta-alanineHMDB
Betamipron, innHMDB
N-(Phenylcarbonyl)-beta-alanineHMDB
N-Benzoyl-b-alanine, 9ciHMDB
N-Benzoyl-beta-alanineHMDB
N-BenzoylalanineHMDB
N-Benzoylalanine monosodium salt, (L-ala)-isomerMeSH
N-Benzoylalanine, (D-ala)-isomerMeSH
N-Benzoyl-D-alanineMeSH
N-Benzoylalanine, (DL-ala)-isomerMeSH
N-Benzoylalanine, (beta-ala)-isomerMeSH
Beta-alanine, n-benzoyl-biospider
Betamipronbiospider
Betamipron (jan/inn)biospider
Betamipron [inn:jan]biospider
Betamipron, INNdb_source
N-(phenylcarbonyl)-beta-alaninebiospider
N-Benzoyl-b-alanine, 9CIdb_source
N-benzoyl-beta-alaninebiospider
N-benzoylalaninebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP0.43ALOGPS
logP0.76ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)4.11ChemAxon
pKa (Strongest Basic)-0.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity50.82 m³·mol⁻¹ChemAxon
Polarizability19.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H11NO3
IUPAC name3-(phenylformamido)propanoic acid
InChI IdentifierInChI=1S/C10H11NO3/c12-9(13)6-7-11-10(14)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,14)(H,12,13)
InChI KeyCWXYHOHYCJXYFQ-UHFFFAOYSA-N
Isomeric SMILESOC(=O)CCNC(=O)C1=CC=CC=C1
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
Classification
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboximidic acid
  • Carboximidic acid derivative
  • Carboxylic acid derivative
  • Carboxylic acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 62.17%; H 5.74%; N 7.25%; O 24.84%DFC
Melting PointMp 120°DFC
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-MSBetamipron, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-2900000000-9878683562c424be70bdSpectrum
Predicted GC-MSBetamipron, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-4900000000-7751d120a5354914fd2fSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a4i-4901000000-4a7f83fd4875485138fdSpectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-4901000000-4a7f83fd4875485138fdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-2900000000-71b51fc58c53c89a89c2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-7900000000-f47b415fb7726ef7aa51Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9200000000-fc9fd72d2a83ce384e3cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-aee0beeb640a4d8e795fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-3900000000-d23b88db9149abd837b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0096-9200000000-cd9df3ea6e9b0516834fSpectrum
NMRNot Available
ChemSpider ID64711
ChEMBL IDCHEMBL1231530
KEGG Compound IDNot Available
Pubchem Compound ID71651
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34250
CRC / DFC (Dictionary of Food Compounds) IDCHQ52-J:HHZ96-V
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDBYA
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