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

• ChemBase ID: 196061
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-5-13-11-18(23)26-16-12-14(8-9-15(13)16)25-17(22)7-6-10-21-19(24)27-20(2,3)4/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,24)
• InChIKey: ZEUZTKKAOXWGFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251971
• PubChem CID: 1799983

CALCULATED PROPERTIES

• Acid pKa: 15.000612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2282252
• LogD (pH = 7.4): 3.2282252
• Log P: 3.2282252
• Molar Refractivity: 99.2511 cm^3
• Polarizability: 38.64169 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