3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoic acid

• ChemBase ID: 198910
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: C(=O)(NC(C(=O)O)Cc1ccc(cc1)O)c1ccc(OCC(C)C)cc1
• Canonical SMILES: CC(COc1ccc(cc1)C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C20H23NO5/c1-13(2)12-26-17-9-5-15(6-10-17)19(23)21-18(20(24)25)11-14-3-7-16(22)8-4-14/h3-10,13,18,22H,11-12H2,1-2H3,(H,21,23)(H,24,25)
• InChIKey: JKNPRANEKMMEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoic acid
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-2-{[4-(2-methylpropoxy)phenyl]formamido}propanoic acid

Database IDs

• PubChem SID: 164254820
• PubChem CID: 3471175

CALCULATED PROPERTIES

• Acid pKa: 3.2692518
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.321644
• LogD (pH = 7.4): 0.09788453
• Log P: 3.5337026
• Molar Refractivity: 97.4189 cm^3
• Polarizability: 37.453255 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds