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

• ChemBase ID: 205277
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6/c1-7-17(21(26)27)24-18(25)9-14-11(2)13-8-15-16(23(4,5)6)10-29-19(15)12(3)20(13)30-22(14)28/h8,10,17H,7,9H2,1-6H3,(H,24,25)(H,26,27)
• InChIKey: MTLAOAVYJNFNGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261187
• PubChem CID: 3263502

CALCULATED PROPERTIES

• Acid pKa: 3.4210234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7387764
• LogD (pH = 7.4): 0.40873048
• Log P: 3.806236
• Molar Refractivity: 110.8237 cm^3
• Polarizability: 43.749928 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds