3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 195640
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)CC)C)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-8-15(22-20(25)28-21(5,6)7)19(24)26-16-10-9-14-11(2)12(3)18(23)27-17(14)13(16)4/h9-10,15H,8H2,1-7H3,(H,22,25)
• InChIKey: FTKXCQRVAYWDQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164251550
• PubChem CID: 3809334

CALCULATED PROPERTIES

• Acid pKa: 12.9822235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.258241
• LogD (pH = 7.4): 4.25824
• Log P: 4.258241
• Molar Refractivity: 103.6119 cm^3
• Polarizability: 40.402878 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds