3-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 195195
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCCC(=O)O)C)C
• Canonical SMILES: Cc1c(OCC(=O)NCCC(=O)O)ccc2c1oc(=O)c(c2C)C
• InChI: InChI=1S/C17H19NO6/c1-9-10(2)17(22)24-16-11(3)13(5-4-12(9)16)23-8-14(19)18-7-6-15(20)21/h4-5H,6-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: DKAVUNCQGBGDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251105
• PubChem CID: 1798871

CALCULATED PROPERTIES

• Acid pKa: 3.6099882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.44195402
• LogD (pH = 7.4): -1.8957603
• Log P: 1.4437677
• Molar Refractivity: 85.2796 cm^3
• Polarizability: 32.837296 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