(2S)-2-[(2,4-dichlorophenyl)formamido]-3-phenylpropanoic acid

• ChemBase ID: 280500
• Molecular Formular: C16H13Cl2NO3
• Molecular Mass: 338.18532
• Monoisotopic Mass: 337.02724864
• SMILES: c1(C(=O)N[C@H](C(=O)O)Cc2ccccc2)c(cc(cc1)Cl)Cl
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccc(cc1Cl)Cl)Cc1ccccc1
• InChI: InChI=1S/C16H13Cl2NO3/c17-11-6-7-12(13(18)9-11)15(20)19-14(16(21)22)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,19,20)(H,21,22)/t14-/m0/s1
• InChIKey: KDUPLHIWRBQFEC-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,4-dichlorophenyl)formamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2,4-dichlorophenyl)formamido]-3-phenylpropanoic acid
• Synonyms: (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD08486321
• PubChem SID: 180666031
• PubChem CID: 7129057

CALCULATED PROPERTIES

• Acid pKa: 3.4792917
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9471474
• LogD (pH = 7.4): 0.57725704
• Log P: 3.9587255
• Molar Refractivity: 84.8402 cm^3
• Polarizability: 32.61993 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.249

Product Information

• Purity: 95%