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

• ChemBase ID: 200102
• Molecular Formular: C20H21NO6
• Molecular Mass: 371.38384
• Monoisotopic Mass: 371.1368874
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CC)C)cc1c(c2C)occ1C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C20H21NO6/c1-5-15(19(23)24)21-16(22)7-14-10(3)13-6-12-9(2)8-26-17(12)11(4)18(13)27-20(14)25/h6,8,15H,5,7H2,1-4H3,(H,21,22)(H,23,24)
• InChIKey: PDXSMFZCPSLJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256012
• PubChem CID: 4295525

CALCULATED PROPERTIES

• Acid pKa: 3.4220815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.70815456
• LogD (pH = 7.4): -0.6226271
• Log P: 2.7746012
• Molar Refractivity: 97.199 cm^3
• Polarizability: 38.24241 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds