4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]-3-phenylbutanoic acid

• ChemBase ID: 215940
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C(=O)(/C=C/c1cc(c(cc1)O)OC)NCC(CC(=O)O)c1ccccc1
• Canonical SMILES: COc1cc(/C=C/C(=O)NCC(c2ccccc2)CC(=O)O)ccc1O
• InChI: InChI=1S/C20H21NO5/c1-26-18-11-14(7-9-17(18)22)8-10-19(23)21-13-16(12-20(24)25)15-5-3-2-4-6-15/h2-11,16,22H,12-13H2,1H3,(H,21,23)(H,24,25)/b10-8+
• InChIKey: INIMXTMRPDDBBA-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]-3-phenylbutanoic acid
• IUPAC Traditional name: 4-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]-3-phenylbutanoic acid

Database IDs

• PubChem SID: 164271850
• PubChem CID: 16406445

CALCULATED PROPERTIES

• Acid pKa: 4.338644
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4049157
• LogD (pH = 7.4): -0.3423674
• Log P: 2.5940173
• Molar Refractivity: 98.3285 cm^3
• Polarizability: 37.49487 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