3-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)propanoic acid

• ChemBase ID: 219970
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)NCCC(=O)O)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)NCCC(=O)O
• InChI: InChI=1S/C17H18N2O7/c1-10-6-17(24)26-13-7-11(2-3-12(10)13)25-9-15(21)19-8-14(20)18-5-4-16(22)23/h2-3,6-7H,4-5,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: ZNUOMPYWWRGCCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)propanoic acid
• IUPAC Traditional name: 3-(2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)propanoic acid

Database IDs

• PubChem SID: 164275880
• PubChem CID: 17571836

CALCULATED PROPERTIES

• Acid pKa: 3.9745934
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1043768
• LogD (pH = 7.4): -3.7439585
• Log P: -0.5704875
• Molar Refractivity: 88.6848 cm^3
• Polarizability: 34.20579 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds