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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:03:13 UTC
Update Date2019-07-23 06:15:34 UTC
HMDB IDHMDB0034250
Secondary Accession Numbers
  • HMDB34250
Metabolite Identification
Common 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). Betamipron (INN) or N-benzoyl-β-alanine is a chemical compound which is used together with panipenem to inhibit panipenem uptake into the renal tubule and prevent nephrotoxicity.
Structure
Data?1563862534
Synonyms
ValueSource
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
Chemical FormulaC10H11NO3
Average Molecular Weight193.1992
Monoisotopic Molecular Weight193.073893223
IUPAC Name3-(phenylformamido)propanoic acid
Traditional Nameβ-alanine, N-benzoyl-
CAS Registry Number3440-28-6
SMILES
OC(=O)CCNC(=O)C1=CC=CC=C1
InChI Identifier
InChI=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
Chemical Taxonomy
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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point120 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-2900000000-9878683562c424be70bdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-4900000000-7751d120a5354914fd2fSpectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a4i-4901000000-4a7f83fd4875485138fdSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-4901000000-4a7f83fd4875485138fdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-2900000000-71b51fc58c53c89a89c2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ab9-7900000000-f47b415fb7726ef7aa51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056r-9200000000-fc9fd72d2a83ce384e3cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-aee0beeb640a4d8e795fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-3900000000-d23b88db9149abd837b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0096-9200000000-cd9df3ea6e9b0516834fSpectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012564
KNApSAcK IDNot Available
Chemspider ID64711
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBetamipron
METLIN IDNot Available
PubChem Compound71651
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .