2-(3-phenylpropanamido)benzoic acid

• ChemBase ID: 246056
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: c1(c(NC(=O)CCc2ccccc2)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CCc1ccccc1
• InChI: InChI=1S/C16H15NO3/c18-15(11-10-12-6-2-1-3-7-12)17-14-9-5-4-8-13(14)16(19)20/h1-9H,10-11H2,(H,17,18)(H,19,20)
• InChIKey: MNOIKDHVQKNPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-phenylpropanamido)benzoic acid
• IUPAC Traditional name: 2-(3-phenylpropanamido)benzoic acid
• Synonyms: 2-(3-phenylpropanamido)benzoic acid

Database IDs

• MDL Number: MFCD00423282
• PubChem SID: 164301966
• PubChem CID: 10801910

CALCULATED PROPERTIES

• Acid pKa: 3.5604382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.863947
• LogD (pH = 7.4): 0.44100788
• Log P: 3.7974477
• Molar Refractivity: 77.5001 cm^3
• Polarizability: 28.96675 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.925

Product Information

• Purity: 95%