3-[(2-chlorophenyl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 230709
• Molecular Formular: C16H14ClNO3
• Molecular Mass: 303.74026
• Monoisotopic Mass: 303.06622099
• SMILES: C(=O)(c1c(Cl)cccc1)NC(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CC(c1ccccc1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C16H14ClNO3/c17-13-9-5-4-8-12(13)16(21)18-14(10-15(19)20)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,18,21)(H,19,20)
• InChIKey: MVVMUFGXEHCLPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-chlorophenyl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)formamido]-3-phenylpropanoic acid
• Synonyms: 3-(2-Chloro-benzoylamino)-3-phenyl-propionic acid

Database IDs

• MDL Number: MFCD00700129
• PubChem SID: 164286619
• PubChem CID: 3143066

CALCULATED PROPERTIES

• Acid pKa: 4.0810995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7190491
• LogD (pH = 7.4): 0.04011801
• Log P: 3.1508431
• Molar Refractivity: 79.9047 cm^3
• Polarizability: 30.69468 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.45

Product Information

• Purity: 95%