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

• ChemBase ID: 207644
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NC(C(=O)O)CCC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6/c1-7-8-18(22(27)28)25-19(26)10-15-12(2)14-9-16-17(24(4,5)6)11-30-20(16)13(3)21(14)31-23(15)29/h9,11,18H,7-8,10H2,1-6H3,(H,25,26)(H,27,28)
• InChIKey: IZPTYXSZGXMMQY-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)pentanoic acid
• IUPAC Traditional name: 2-(2-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164263554
• PubChem CID: 3851032

CALCULATED PROPERTIES

• Acid pKa: 3.4969854
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2562299
• LogD (pH = 7.4): 0.8745207
• Log P: 4.250805
• Molar Refractivity: 115.4247 cm^3
• Polarizability: 45.58775 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