3-[(phenylcarbamoyl)amino]propanoic acid

• ChemBase ID: 233913
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(Nc1ccccc1)NCCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1)NCCC(=O)O
• InChI: InChI=1S/C10H12N2O3/c13-9(14)6-7-11-10(15)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,13,14)(H2,11,12,15)
• InChIKey: IYVODFJSPSNFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(phenylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(phenylcarbamoyl)amino]propanoic acid
• Synonyms: 3-[(anilinocarbonyl)amino]propanoic acid

Database IDs

• CAS Number: 10250-66-5
• MDL Number: MFCD00099344
• PubChem SID: 164289823
• PubChem CID: 258348

CALCULATED PROPERTIES

• Acid pKa: 4.190188
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5118935
• LogD (pH = 7.4): -2.2240264
• Log P: 0.8160828
• Molar Refractivity: 55.2784 cm^3
• Polarizability: 20.587387 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%