(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

• ChemBase ID: 5475
• Molecular Formular: C17H18O3
• Molecular Mass: 270.32302
• Monoisotopic Mass: 270.12559444
• SMILES: CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
• InChIKey: CJMVTSLLWMPEKQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
• Synonyms: (2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid

Database IDs

• PubChem SID: 160968903; 99444313
• PubChem CID: 11149906

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.064598
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0290692
• LogD (pH = 7.4): 1.355784
• Log P: 4.4766383
• Molar Refractivity: 77.3609 cm^3
• Polarizability: 30.237415 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.87
• LOG S: -4.31
• Solubility (Water): 1.33e-02 g/l

DETAILS

DrugBank - DB07842

Drug information: experimental