3-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 207275
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)OC)OC)C)CC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C17H19NO7/c1-9-10-6-13(23-2)14(24-3)8-12(10)25-17(22)11(9)7-15(19)18-5-4-16(20)21/h6,8H,4-5,7H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: HWEHCJQCUPPMFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(6,7-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(6,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164263185
• PubChem CID: 1778581

CALCULATED PROPERTIES

• Acid pKa: 3.7511475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.330372
• LogD (pH = 7.4): -2.8651202
• Log P: 0.41901857
• Molar Refractivity: 86.8834 cm^3
• Polarizability: 33.634468 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds