2-amino-3-(phenylcarbamoyl)propanoic acid

• ChemBase ID: 312638
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: C(=O)(CC(C(=O)O)N)Nc1ccccc1
• Canonical SMILES: NC(C(=O)O)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H12N2O3/c11-8(10(14)15)6-9(13)12-7-4-2-1-3-5-7/h1-5,8H,6,11H2,(H,12,13)(H,14,15)
• InChIKey: MPAUCEQZKGWZGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(phenylcarbamoyl)propanoic acid
• IUPAC Traditional name: phenylasparagine
• Synonyms: N~4~-phenylasparagine

Database IDs

• CAS Number: 1220953-95-6
• MDL Number: MFCD03826904

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.046335
• LogD (pH = 7.4): -2.082079
• Log P: -2.0462842
• Molar Refractivity: 54.81 cm^3
• Polarizability: 20.961958 Å^3
• Polar Surface Area: 92.42 Å^2