3-(3,4-dimethoxyphenyl)-3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 217789
• Molecular Formular: C24H27NO9
• Molecular Mass: 473.47248
• Monoisotopic Mass: 473.16858145
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)O)NC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C24H27NO9/c1-24(2)11-17(27)23-16(26)8-14(9-20(23)34-24)33-12-21(28)25-15(10-22(29)30)13-5-6-18(31-3)19(7-13)32-4/h5-9,15,26H,10-12H2,1-4H3,(H,25,28)(H,29,30)
• InChIKey: LEDQHAUYMMTVMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetamido}propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-{2-[(5-hydroxy-2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetamido}propanoic acid

Database IDs

• PubChem SID: 164273699
• PubChem CID: 16407784

CALCULATED PROPERTIES

• Acid pKa: 3.5503027
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.33280647
• LogD (pH = 7.4): -1.0850915
• Log P: 2.2760894
• Molar Refractivity: 119.3621 cm^3
• Polarizability: 46.506943 Å^3
• Polar Surface Area: 140.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds