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

• ChemBase ID: 201680
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCC(=O)O
• Canonical SMILES: Cc1c(CC(=O)NCCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C17H19NO6/c1-9-11-4-5-13(23-3)10(2)16(11)24-17(22)12(9)8-14(19)18-7-6-15(20)21/h4-5H,6-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: ACUNDJANSNAZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257590
• PubChem CID: 908927

CALCULATED PROPERTIES

• Acid pKa: 3.8172193
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.59545594
• LogD (pH = 7.4): -2.1642792
• Log P: 1.0901113
• Molar Refractivity: 85.4614 cm^3
• Polarizability: 32.837704 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