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

• ChemBase ID: 205209
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C22H25NO6/c1-6-16(20(25)26)23-19(24)8-13-11(2)12-7-14-15(22(3,4)5)10-28-17(14)9-18(12)29-21(13)27/h7,9-10,16H,6,8H2,1-5H3,(H,23,24)(H,25,26)
• InChIKey: CTOQMBWDDNGOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261119
• PubChem CID: 3714799

CALCULATED PROPERTIES

• Acid pKa: 3.406304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2112672
• LogD (pH = 7.4): -0.10849955
• Log P: 3.2928147
• Molar Refractivity: 105.7825 cm^3
• Polarizability: 41.98691 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