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

• ChemBase ID: 195241
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CCC)CC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2CC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-6-8-16(22-20(25)28-21(3,4)5)19(24)26-14-9-10-15-13(7-2)11-18(23)27-17(15)12-14/h9-12,16H,6-8H2,1-5H3,(H,22,25)
• InChIKey: GFOFVMIXSZUABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251151
• PubChem CID: 3748405

CALCULATED PROPERTIES

• Acid pKa: 12.948968
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2384067
• LogD (pH = 7.4): 4.2384057
• Log P: 4.2384067
• Molar Refractivity: 103.4156 cm^3
• Polarizability: 40.47568 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds