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

• ChemBase ID: 216575
• Molecular Formular: C21H22N2O7
• Molecular Mass: 414.40858
• Monoisotopic Mass: 414.14270105
• SMILES: c12c(c(c(=O)oc2cc(c2c1oc(c2C)C)C)CC(=O)NCC(=O)NCC(=O)O)C
• Canonical SMILES: O=C(NCC(=O)O)CNC(=O)Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C
• InChI: InChI=1S/C21H22N2O7/c1-9-5-14-19(20-18(9)10(2)12(4)29-20)11(3)13(21(28)30-14)6-15(24)22-7-16(25)23-8-17(26)27/h5H,6-8H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: OIRKHFPGGDPBLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272485
• PubChem CID: 8016199

CALCULATED PROPERTIES

• Acid pKa: 3.594935
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1226523
• LogD (pH = 7.4): -2.5672107
• Log P: 0.77759266
• Molar Refractivity: 106.1343 cm^3
• Polarizability: 41.26578 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