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

• ChemBase ID: 220740
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)NCC(=O)NCCC(=O)O)cc2)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c(c2C)C)NCC(=O)NCCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-10-11(2)18(25)27-14-7-12(3-4-13(10)14)26-9-16(22)20-8-15(21)19-6-5-17(23)24/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: NTEWGLXRBFBJTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276650
• PubChem CID: 42506784

CALCULATED PROPERTIES

• Acid pKa: 3.9745934
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7088262
• LogD (pH = 7.4): -3.3484097
• Log P: -0.174937
• Molar Refractivity: 93.0419 cm^3
• Polarizability: 36.02833 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