3-(3-phenylpropanamido)benzoic acid

• ChemBase ID: 118638
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: C(=O)(c1cc(NC(=O)CCc2ccccc2)ccc1)O
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C16H15NO3/c18-15(10-9-12-5-2-1-3-6-12)17-14-8-4-7-13(11-14)16(19)20/h1-8,11H,9-10H2,(H,17,18)(H,19,20)
• InChIKey: SCVWMUGDUMGWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-phenylpropanamido)benzoic acid
• IUPAC Traditional name: 3-(3-phenylpropanamido)benzoic acid
• Synonyms: 3-[(3-phenylpropanoyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD00423281
• PubChem SID: 162098490
• PubChem CID: 730060

CALCULATED PROPERTIES

• Acid pKa: 3.9196649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.560701
• LogD (pH = 7.4): -0.05587308
• Log P: 3.1474476
• Molar Refractivity: 77.5001 cm^3
• Polarizability: 28.964935 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.749

Product Information

• Purity: 95+%