3-(2,2-dimethyloxan-4-yl)-3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propanoic acid

• ChemBase ID: 215908
• Molecular Formular: C20H27NO6
• Molecular Mass: 377.43148
• Monoisotopic Mass: 377.18383759
• SMILES: C(C(NC(=O)/C=C/c1cc(c(cc1)O)OC)C1CC(OCC1)(C)C)C(=O)O
• Canonical SMILES: COc1cc(/C=C/C(=O)NC(C2CCOC(C2)(C)C)CC(=O)O)ccc1O
• InChI: InChI=1S/C20H27NO6/c1-20(2)12-14(8-9-27-20)15(11-19(24)25)21-18(23)7-5-13-4-6-16(22)17(10-13)26-3/h4-7,10,14-15,22H,8-9,11-12H2,1-3H3,(H,21,23)(H,24,25)/b7-5+
• InChIKey: ANWMARCYGUNBQT-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,2-dimethyloxan-4-yl)-3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propanoic acid
• IUPAC Traditional name: 3-(2,2-dimethyloxan-4-yl)-3-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamido]propanoic acid

Database IDs

• PubChem SID: 164271818
• PubChem CID: 16406421

CALCULATED PROPERTIES

• Acid pKa: 4.289186
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7484257
• LogD (pH = 7.4): -0.9885254
• Log P: 1.9852848
• Molar Refractivity: 101.0276 cm^3
• Polarizability: 38.951035 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds