3-[(4-methylphenyl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 271003
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C(=O)(NC(CC(=O)O)c1ccccc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H17NO3/c1-12-7-9-14(10-8-12)17(21)18-15(11-16(19)20)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: LNVSLBPGTFVMMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 3-[(4-methylphenyl)formamido]-3-phenylpropanoic acid
• Synonyms: 3-[(4-methylphenyl)formamido]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD00563403
• PubChem SID: 164326913
• PubChem CID: 16776271

CALCULATED PROPERTIES

• Acid pKa: 4.180108
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7226857
• LogD (pH = 7.4): 0.013324226
• Log P: 3.0602198
• Molar Refractivity: 80.1411 cm^3
• Polarizability: 30.550066 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 2.865

Product Information

• Purity: 95%