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

• ChemBase ID: 199063
• Molecular Formular: C21H25NO5
• Molecular Mass: 371.4269
• Monoisotopic Mass: 371.17327291
• SMILES: C(=O)(NC(C(=O)O)Cc1ccc(cc1)O)c1ccc(cc1)OCCC(C)C
• Canonical SMILES: CC(CCOc1ccc(cc1)C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C21H25NO5/c1-14(2)11-12-27-18-9-5-16(6-10-18)20(24)22-19(21(25)26)13-15-3-7-17(23)8-4-15/h3-10,14,19,23H,11-13H2,1-2H3,(H,22,24)(H,25,26)
• InChIKey: NCYFITCFZJBBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254973
• PubChem CID: 3848959

CALCULATED PROPERTIES

• Acid pKa: 3.269339
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6883414
• LogD (pH = 7.4): 0.4645169
• Log P: 3.9003177
• Molar Refractivity: 102.0969 cm^3
• Polarizability: 39.290073 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds