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

• ChemBase ID: 193451
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCCC(=O)O
• InChI: InChI=1S/C16H17NO6/c1-9-10(2)16(21)23-13-7-11(3-4-12(9)13)22-8-14(18)17-6-5-15(19)20/h3-4,7H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: YJFPLJFLTPQTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249361
• PubChem CID: 1796046

CALCULATED PROPERTIES

• Acid pKa: 3.6537442
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91313887
• LogD (pH = 7.4): -2.3931746
• Log P: 0.93034625
• Molar Refractivity: 80.2384 cm^3
• Polarizability: 31.081005 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