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

• ChemBase ID: 204866
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC(C(=O)O)CC)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6/c1-7-18(22(27)28)25-19(26)9-8-14-12(2)15-10-16-17(24(4,5)6)11-30-20(16)13(3)21(15)31-23(14)29/h10-11,18H,7-9H2,1-6H3,(H,25,26)(H,27,28)
• InChIKey: MUBOLEPVSZVZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260776
• PubChem CID: 3775316

CALCULATED PROPERTIES

• Acid pKa: 3.4574559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2182271
• LogD (pH = 7.4): 0.86313283
• Log P: 4.250805
• Molar Refractivity: 115.4247 cm^3
• Polarizability: 45.587822 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