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

• ChemBase ID: 218335
• Molecular Formular: C25H26N2O9
• Molecular Mass: 498.48194
• Monoisotopic Mass: 498.16383042
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)NC(CC(=O)NCC(=O)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(CC(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C25H26N2O9/c1-13-16-6-5-15(28)9-20(16)36-25(33)17(13)10-23(30)27-18(11-22(29)26-12-24(31)32)14-4-7-19(34-2)21(8-14)35-3/h4-9,18,28H,10-12H2,1-3H3,(H,26,29)(H,27,30)(H,31,32)
• InChIKey: XRRLLEXTQGALNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274245
• PubChem CID: 16408306

CALCULATED PROPERTIES

• Acid pKa: 3.3621767
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.3316021
• LogD (pH = 7.4): -2.7718315
• Log P: 0.7944102
• Molar Refractivity: 125.9506 cm^3
• Polarizability: 48.73041 Å^3
• Polar Surface Area: 160.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds