3-(3,4-dimethoxyphenyl)-3-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 217356
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C24H25NO8/c1-12-7-17(26)23-13(2)15(24(30)33-20(23)8-12)10-21(27)25-16(11-22(28)29)14-5-6-18(31-3)19(9-14)32-4/h5-9,16,26H,10-11H2,1-4H3,(H,25,27)(H,28,29)
• InChIKey: NAGFCXNSVNTQHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164273266
• PubChem CID: 16407412

CALCULATED PROPERTIES

• Acid pKa: 3.6989856
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.61040664
• LogD (pH = 7.4): -1.080961
• Log P: 2.4131148
• Molar Refractivity: 118.1883 cm^3
• Polarizability: 45.548264 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds