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

• ChemBase ID: 183213
• Molecular Formular: C17H17NO8
• Molecular Mass: 363.31878
• Monoisotopic Mass: 363.09541651
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC(C(=O)O)CCC(=O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C17H17NO8/c1-9-6-16(22)26-13-7-10(2-3-11(9)13)25-8-14(19)18-12(17(23)24)4-5-15(20)21/h2-3,6-7,12H,4-5,8H2,1H3,(H,18,19)(H,20,21)(H,23,24)
• InChIKey: CXMTYIZEYXNGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239123
• PubChem CID: 4551594

CALCULATED PROPERTIES

• Acid pKa: 2.9722185
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.672094
• LogD (pH = 7.4): -6.2493834
• Log P: 0.51339656
• Molar Refractivity: 86.4662 cm^3
• Polarizability: 33.55717 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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