3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid

• ChemBase ID: 219105
• Molecular Formular: C26H29NO8
• Molecular Mass: 483.51036
• Monoisotopic Mass: 483.18931689
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C26H29NO8/c1-14-17-7-10-20(32-3)15(2)25(17)35-26(31)18(14)8-11-23(28)27-19(13-24(29)30)16-6-9-21(33-4)22(12-16)34-5/h6-7,9-10,12,19H,8,11,13H2,1-5H3,(H,27,28)(H,29,30)
• InChIKey: HHDSTWSATQPTED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]propanoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-3-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]propanoic acid

Database IDs

• PubChem SID: 164275015
• PubChem CID: 16409023

CALCULATED PROPERTIES

• Acid pKa: 3.7822125
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.284182
• LogD (pH = 7.4): -0.26689184
• Log P: 3.0035775
• Molar Refractivity: 127.2716 cm^3
• Polarizability: 49.281574 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