3-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}propanoic acid

• ChemBase ID: 197351
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)NCCC(=O)O)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)c(c(=O)o2)C)NCCC(=O)O
• InChI: InChI=1S/C17H19NO6/c1-9-6-12(23-8-14(19)18-5-4-15(20)21)16-10(2)11(3)17(22)24-13(16)7-9/h6-7H,4-5,8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: BFTRNEQEOULUGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253261
• PubChem CID: 1750935

CALCULATED PROPERTIES

• Acid pKa: 3.6300695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.42257434
• LogD (pH = 7.4): -1.888541
• Log P: 1.4437677
• Molar Refractivity: 85.2796 cm^3
• Polarizability: 32.837357 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