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

• ChemBase ID: 217012
• Molecular Formular: C24H25NO8
• Molecular Mass: 455.4572
• Monoisotopic Mass: 455.15801677
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)NC(CC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C24H25NO8/c1-13-16-6-5-15(26)11-20(16)33-24(30)17(13)7-9-22(27)25-18(12-23(28)29)14-4-8-19(31-2)21(10-14)32-3/h4-6,8,10-11,18,26H,7,9,12H2,1-3H3,(H,25,27)(H,28,29)
• InChIKey: LPYYAQGNKZMYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272922
• PubChem CID: 16407155

CALCULATED PROPERTIES

• Acid pKa: 3.7804465
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.6209229
• LogD (pH = 7.4): -1.0783482
• Log P: 2.3442621
• Molar Refractivity: 117.7481 cm^3
• Polarizability: 45.620316 Å^3
• Polar Surface Area: 131.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds