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

• ChemBase ID: 198431
• Molecular Formular: C17H17NO8
• Molecular Mass: 363.31878
• Monoisotopic Mass: 363.09541651
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](CC(=O)O)C(=O)O)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C17H17NO8/c1-2-9-5-16(22)26-13-6-10(3-4-11(9)13)25-8-14(19)18-12(17(23)24)7-15(20)21/h3-6,12H,2,7-8H2,1H3,(H,18,19)(H,20,21)(H,23,24)/t12-/m1/s1
• InChIKey: RFJFHCKYFVWREP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254341
• PubChem CID: 1802360

CALCULATED PROPERTIES

• Acid pKa: 2.97678
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.5248578
• LogD (pH = 7.4): -5.291074
• Log P: 0.669304
• Molar Refractivity: 86.3122 cm^3
• Polarizability: 33.557034 Å^3
• Polar Surface Area: 139.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds