(2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid

• ChemBase ID: 5748
• Molecular Formular: C21H18O3
• Molecular Mass: 318.36582
• Monoisotopic Mass: 318.12559444
• SMILES: c1ccccc1C[C@@H](C(=O)O)Oc1ccc(cc1)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)Oc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C21H18O3/c22-21(23)20(15-16-7-3-1-4-8-16)24-19-13-11-18(12-14-19)17-9-5-2-6-10-17/h1-14,20H,15H2,(H,22,23)/t20-/m0/s1
• InChIKey: TZTPJJNNACUQQR-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid
• IUPAC Traditional name: (2S)-3-phenyl-2-(4-phenylphenoxy)propanoic acid
• Synonyms: (2S)-2-(biphenyl-4-yloxy)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 160969175; 99444592
• PubChem CID: 11483970

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9992023
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.655626
• LogD (pH = 7.4): 2.0063465
• Log P: 5.165874
• Molar Refractivity: 92.8549 cm^3
• Polarizability: 37.62817 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 4.5
• LOG S: -5.45
• Solubility (Water): 1.12e-03 g/l

DETAILS

DrugBank - DB08121

Drug information: experimental