2-[3-(3,4-dimethoxyphenyl)-3-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamido]acetic acid

• ChemBase ID: 218505
• Molecular Formular: C24H24N2O9
• Molecular Mass: 484.45536
• Monoisotopic Mass: 484.14818036
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(CC(=O)NCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)NCC(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C24H24N2O9/c1-32-18-7-4-15(9-20(18)33-2)17(11-21(27)25-12-23(29)30)26-22(28)13-34-16-6-3-14-5-8-24(31)35-19(14)10-16/h3-10,17H,11-13H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)
• InChIKey: FYJACFFLLHIYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,4-dimethoxyphenyl)-3-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}propanamido]acetic acid
• IUPAC Traditional name: [3-(3,4-dimethoxyphenyl)-3-{2-[(2-oxochromen-7-yl)oxy]acetamido}propanamido]acetic acid

Database IDs

• PubChem SID: 164274415
• PubChem CID: 16408465

CALCULATED PROPERTIES

• Acid pKa: 3.2737002
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.6087697
• LogD (pH = 7.4): -2.8325264
• Log P: 0.5990156
• Molar Refractivity: 121.612 cm^3
• Polarizability: 46.971954 Å^3
• Polar Surface Area: 149.49 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds