2-[(4-methylphenyl)amino]-2-phenylpropanoic acid

• ChemBase ID: 310462
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(C(=O)O)(Nc1ccc(cc1)C)(c1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(c1ccccc1)(C(=O)O)C
• InChI: InChI=1S/C16H17NO2/c1-12-8-10-14(11-9-12)17-16(2,15(18)19)13-6-4-3-5-7-13/h3-11,17H,1-2H3,(H,18,19)
• InChIKey: DTCCVTNIHHMKCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)amino]-2-phenylpropanoic acid
• IUPAC Traditional name: 2-[(4-methylphenyl)amino]-2-phenylpropanoic acid
• Synonyms: N-(4-methylphenyl)-2-phenylalanine

Database IDs

• CAS Number: 1177343-49-5
• MDL Number: MFCD05229047

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6388454
• LogD (pH = 7.4): 0.9249231
• Log P: 3.806624
• Molar Refractivity: 76.4488 cm^3
• Polarizability: 28.859394 Å^3
• Polar Surface Area: 49.33 Å^2