(2S)-2-(4-phenylphenyl)propanoic acid

• ChemBase ID: 1812
• Molecular Formular: C15H14O2
• Molecular Mass: 226.27046
• Monoisotopic Mass: 226.09937969
• SMILES: c1cc([C@@H](C(=O)O)C)ccc1c1ccccc1
• Canonical SMILES: OC(=O)[C@H](c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C15H14O2/c1-11(15(16)17)12-7-9-14(10-8-12)13-5-3-2-4-6-13/h2-11H,1H3,(H,16,17)/t11-/m0/s1
• InChIKey: JALUUBQFLPUJMY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-phenylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-(4-phenylphenyl)propanoic acid
• Synonyms: 2-(1,1'-Biphenyl-4-Yl)Propanoic Acid

Database IDs

• PubChem SID: 46508140; 160965268
• PubChem CID: 448006

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.7122602
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9486625
• LogD (pH = 7.4): 1.1709902
• Log P: 3.8012056
• Molar Refractivity: 67.0763 cm^3
• Polarizability: 27.360498 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -3.9
• Solubility (Water): 2.85e-02 g/l

DETAILS

DrugBank - DB02047

Drug information: experimental