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

• ChemBase ID: 216856
• Molecular Formular: C23H23NO8
• Molecular Mass: 441.43062
• Monoisotopic Mass: 441.1423667
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C23H23NO8/c1-12-15-6-5-14(25)9-19(15)32-23(29)16(12)10-21(26)24-17(11-22(27)28)13-4-7-18(30-2)20(8-13)31-3/h4-9,17,25H,10-11H2,1-3H3,(H,24,26)(H,27,28)
• InChIKey: MEPLPZLIELFINS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272766
• PubChem CID: 16407039

CALCULATED PROPERTIES

• Acid pKa: 3.752713
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.14952797
• LogD (pH = 7.4): -1.5378262
• Log P: 1.8996935
• Molar Refractivity: 113.1471 cm^3
• Polarizability: 43.789577 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