2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methanesulfinylbutanoic acid

• ChemBase ID: 205828
• Molecular Formular: C20H21NO7S
• Molecular Mass: 419.44824
• Monoisotopic Mass: 419.10387302
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NC(C(=O)O)CCS(=O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NC(C(=O)O)CCS(=O)C
• InChI: InChI=1S/C20H21NO7S/c1-10-9-27-16-8-17-13(6-12(10)16)11(2)14(20(25)28-17)7-18(22)21-15(19(23)24)4-5-29(3)26/h6,8-9,15H,4-5,7H2,1-3H3,(H,21,22)(H,23,24)
• InChIKey: VRINVXPZWWHUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-4-methanesulfinylbutanoic acid
• IUPAC Traditional name: 2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-4-methanesulfinylbutanoic acid

Database IDs

• PubChem SID: 164261738
• PubChem CID: 5112321

CALCULATED PROPERTIES

• Acid pKa: 3.1926887
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2695549
• LogD (pH = 7.4): -3.4321132
• Log P: 0.014607813
• Molar Refractivity: 106.4792 cm^3
• Polarizability: 41.971176 Å^3
• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds