2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanedioic acid

• ChemBase ID: 184911
• Molecular Formular: C16H15NO8
• Molecular Mass: 349.2922
• Monoisotopic Mass: 349.07976645
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(CC(=O)O)C(=O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CC(=O)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C16H15NO8/c1-8-4-15(21)25-12-5-9(2-3-10(8)12)24-7-13(18)17-11(16(22)23)6-14(19)20/h2-5,11H,6-7H2,1H3,(H,17,18)(H,19,20)(H,22,23)
• InChIKey: VSNACDYVLSLTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanedioic acid
• IUPAC Traditional name: 2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}butanedioic acid

Database IDs

• PubChem SID: 164240821
• PubChem CID: 3548086

CALCULATED PROPERTIES

• Acid pKa: 2.9780705
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.9672391
• LogD (pH = 7.4): -5.7343526
• Log P: 0.22473535
• Molar Refractivity: 81.7112 cm^3
• Polarizability: 31.74044 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds