4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate

• ChemBase ID: 196365
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2CCCC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H33NO6/c1-7-9-11-16-14-20(26)30-21-15(3)19(13-12-17(16)21)29-22(27)18(10-8-2)25-23(28)31-24(4,5)6/h12-14,18H,7-11H2,1-6H3,(H,25,28)
• InChIKey: SGHAGIXXWWCYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]pentanoate

Database IDs

• PubChem SID: 164252275
• PubChem CID: 3841672

CALCULATED PROPERTIES

• Acid pKa: 13.035168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6409655
• LogD (pH = 7.4): 5.6409645
• Log P: 5.6409655
• Molar Refractivity: 117.6588 cm^3
• Polarizability: 45.91008 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds