3-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 204021
• Molecular Formular: C17H19NO7
• Molecular Mass: 349.33526
• Monoisotopic Mass: 349.11615195
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1ccc(c2OC)OC
• InChI: InChI=1S/C17H19NO7/c1-9-10-4-5-12(23-2)16(24-3)15(10)25-17(22)11(9)8-13(19)18-7-6-14(20)21/h4-5H,6-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: WGASMZISRZQOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164259931
• PubChem CID: 1767550

CALCULATED PROPERTIES

• Acid pKa: 3.7633858
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3185478
• LogD (pH = 7.4): -2.8597972
• Log P: 0.41901857
• Molar Refractivity: 86.8834 cm^3
• Polarizability: 33.63681 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