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

• ChemBase ID: 206277
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C23H27NO6/c1-6-17(21(26)27)24-20(25)8-7-13-12(2)14-9-15-16(23(3,4)5)11-29-18(15)10-19(14)30-22(13)28/h9-11,17H,6-8H2,1-5H3,(H,24,25)(H,26,27)
• InChIKey: LMLDZFXUEMYLPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262187
• PubChem CID: 3753115

CALCULATED PROPERTIES

• Acid pKa: 3.4395988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6876793
• LogD (pH = 7.4): 0.34481075
• Log P: 3.7373834
• Molar Refractivity: 110.3835 cm^3
• Polarizability: 43.824326 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds