2-[(phenylcarbamoyl)amino]propanoic acid

• ChemBase ID: 233912
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(NC(C(=O)O)C)Nc1ccccc1
• Canonical SMILES: CC(C(=O)O)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H12N2O3/c1-7(9(13)14)11-10(15)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,13,14)(H2,11,12,15)
• InChIKey: SWIUEMANOAFYHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(phenylcarbamoyl)amino]propanoic acid
• IUPAC Traditional name: 2-[(phenylcarbamoyl)amino]propanoic acid
• Synonyms: 2-[(anilinocarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00483853
• PubChem SID: 164289822
• PubChem CID: 3854733

CALCULATED PROPERTIES

• Acid pKa: 3.8149028
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.53996897
• LogD (pH = 7.4): -2.1076412
• Log P: 1.1478343
• Molar Refractivity: 55.0729 cm^3
• Polarizability: 20.587378 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%