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

• ChemBase ID: 199270
• Molecular Formular: C20H20N2O7
• Molecular Mass: 400.382
• Monoisotopic Mass: 400.12705099
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCC(=O)NCC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: Cc1c(CC(=O)NCC(=O)NCC(=O)O)c(=O)oc2c1cc1c(C)coc1c2C
• InChI: InChI=1S/C20H20N2O7/c1-9-8-28-18-11(3)19-13(4-12(9)18)10(2)14(20(27)29-19)5-15(23)21-6-16(24)22-7-17(25)26/h4,8H,5-7H2,1-3H3,(H,21,23)(H,22,24)(H,25,26)
• InChIKey: SNDZJCVZILYKOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255180
• PubChem CID: 1754815

CALCULATED PROPERTIES

• Acid pKa: 3.594934
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3222136
• LogD (pH = 7.4): -2.7667725
• Log P: 0.5780313
• Molar Refractivity: 100.9846 cm^3
• Polarizability: 39.510178 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