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

• ChemBase ID: 220179
• Molecular Formular: C25H27NO8
• Molecular Mass: 469.48378
• Monoisotopic Mass: 469.17366683
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC(c1ccc(c(c1)OC)OC)CC(=O)O
• InChI: InChI=1S/C25H27NO8/c1-14-17-7-6-16(31-2)12-21(17)34-25(30)18(14)8-10-23(27)26-19(13-24(28)29)15-5-9-20(32-3)22(11-15)33-4/h5-7,9,11-12,19H,8,10,13H2,1-4H3,(H,26,27)(H,28,29)
• InChIKey: MRFHIQNICIVLSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276089
• PubChem CID: 17572013

CALCULATED PROPERTIES

• Acid pKa: 3.7798119
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.7684413
• LogD (pH = 7.4): -0.7813898
• Log P: 2.4901562
• Molar Refractivity: 122.2304 cm^3
• Polarizability: 47.521214 Å^3
• Polar Surface Area: 120.39 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds