3-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid

• ChemBase ID: 207619
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCCC(=O)O)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-6-12(23-3)16-10(2)11(17(22)24-13(16)7-9)8-14(19)18-5-4-15(20)21/h6-7H,4-5,8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: DJPSGQRGPKNACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanoic acid
• IUPAC Traditional name: 3-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]propanoic acid

Database IDs

• PubChem SID: 164263529
• PubChem CID: 1780394

CALCULATED PROPERTIES

• Acid pKa: 3.6964676
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71210945
• LogD (pH = 7.4): -2.2167823
• Log P: 1.0901113
• Molar Refractivity: 85.4614 cm^3
• Polarizability: 32.837776 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds