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

• ChemBase ID: 219383
• Molecular Formular: C25H27NO8
• Molecular Mass: 469.48378
• Monoisotopic Mass: 469.17366683
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)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(c2C)O
• InChI: InChI=1S/C25H27NO8/c1-13-16-6-8-19(27)14(2)24(16)34-25(31)17(13)7-10-22(28)26-18(12-23(29)30)15-5-9-20(32-3)21(11-15)33-4/h5-6,8-9,11,18,27H,7,10,12H2,1-4H3,(H,26,28)(H,29,30)
• InChIKey: VDQHEOMZGCDBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275293
• PubChem CID: 16409286

CALCULATED PROPERTIES

• Acid pKa: 3.7828665
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.1381167
• LogD (pH = 7.4): -0.47305807
• Log P: 2.8576834
• Molar Refractivity: 122.7893 cm^3
• Polarizability: 47.379745 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