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

• ChemBase ID: 205138
• Molecular Formular: C24H29NO6
• Molecular Mass: 427.49016
• Monoisotopic Mass: 427.19948765
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)C(C)(C)C)c2)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C(C)(C)C
• InChI: InChI=1S/C24H29NO6/c1-6-7-18(22(27)28)25-21(26)9-8-14-13(2)15-10-16-17(24(3,4)5)12-30-19(16)11-20(15)31-23(14)29/h10-12,18H,6-9H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: IPIRWNMQBWYGBT-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)pentanoic acid
• IUPAC Traditional name: 2-(3-{3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164261048
• PubChem CID: 3762046

CALCULATED PROPERTIES

• Acid pKa: 3.5181403
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.207688
• LogD (pH = 7.4): 0.81205267
• Log P: 4.181952
• Molar Refractivity: 114.9845 cm^3
• Polarizability: 45.66235 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds