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

• ChemBase ID: 183484
• Molecular Formular: C16H17NO6
• Molecular Mass: 319.30928
• Monoisotopic Mass: 319.10558727
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)cc2
• InChI: InChI=1S/C16H17NO6/c1-2-3-12(16(20)21)17-14(18)9-22-11-6-4-10-5-7-15(19)23-13(10)8-11/h4-8,12H,2-3,9H2,1H3,(H,17,18)(H,20,21)
• InChIKey: ONXVEHAZBASNDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239394
• PubChem CID: 4311801

CALCULATED PROPERTIES

• Acid pKa: 3.343213
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.607527
• LogD (pH = 7.4): -1.8823404
• Log P: 1.5342437
• Molar Refractivity: 80.5188 cm^3
• Polarizability: 31.082048 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Derivatives & analogs of Natural Compounds