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

• ChemBase ID: 184469
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(C(=O)O)C(C)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C16H17NO6/c1-9(2)15(16(20)21)17-13(18)8-22-11-5-3-10-4-6-14(19)23-12(10)7-11/h3-7,9,15H,8H2,1-2H3,(H,17,18)(H,20,21)
• InChIKey: XWIKLCBUBMKYRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{2-[(2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: 3-methyl-2-{2-[(2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164240379
• PubChem CID: 3730729

CALCULATED PROPERTIES

• Acid pKa: 3.3395145
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69064504
• LogD (pH = 7.4): -1.9627804
• Log P: 1.4546479
• Molar Refractivity: 80.3894 cm^3
• Polarizability: 31.082048 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds