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

• ChemBase ID: 220248
• Molecular Formular: C28H32N2O9
• Molecular Mass: 540.56168
• Monoisotopic Mass: 540.21078061
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC(CC(=O)NCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C(CC(=O)NCC(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C28H32N2O9/c1-15-18-7-10-21(36-3)16(2)27(18)39-28(35)19(15)8-11-24(31)30-20(13-25(32)29-14-26(33)34)17-6-9-22(37-4)23(12-17)38-5/h6-7,9-10,12,20H,8,11,13-14H2,1-5H3,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: HRPQDVLMESEMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276158
• PubChem CID: 17572071

CALCULATED PROPERTIES

• Acid pKa: 3.327789
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.25820687
• LogD (pH = 7.4): -1.5217823
• Log P: 1.8982943
• Molar Refractivity: 140.0751 cm^3
• Polarizability: 54.215263 Å^3
• Polar Surface Area: 149.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds