2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid

• ChemBase ID: 199640
• Molecular Formular: C21H22N2O7
• Molecular Mass: 414.40858
• Monoisotopic Mass: 414.14270105
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)c(oc1c2C)C
• InChI: InChI=1S/C21H22N2O7/c1-9-12(4)29-19-11(3)20-14(5-13(9)19)10(2)15(21(28)30-20)6-16(24)22-7-17(25)23-8-18(26)27/h5H,6-8H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: ZMSBXTWGCXZMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid
• IUPAC Traditional name: [2-(2-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)acetamido]acetic acid

Database IDs

• PubChem SID: 164255550
• PubChem CID: 1804207

CALCULATED PROPERTIES

• Acid pKa: 3.5949347
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1226523
• LogD (pH = 7.4): -2.5672114
• Log P: 0.77759266
• Molar Refractivity: 106.1343 cm^3
• Polarizability: 41.265244 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