2-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]acetic acid

• ChemBase ID: 216356
• Molecular Formular: C20H20N2O7
• Molecular Mass: 400.382
• Monoisotopic Mass: 400.12705099
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCC(=O)NCC(=O)O)C)c(co3)C)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C20H20N2O7/c1-9-4-13-18(19-17(9)10(2)8-28-19)11(3)12(20(27)29-13)5-14(23)21-6-15(24)22-7-16(25)26/h4,8H,5-7H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: JQDCHFCQLXRBEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164272266
• PubChem CID: 8016043

CALCULATED PROPERTIES

• Acid pKa: 3.5949342
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3222136
• LogD (pH = 7.4): -2.7667723
• Log P: 0.5780313
• Molar Refractivity: 100.9846 cm^3
• Polarizability: 39.51073 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds