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

• ChemBase ID: 197927
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CCC)C
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-6-7-15(21-19(24)27-20(3,4)5)18(23)25-13-8-9-14-12(2)10-17(22)26-16(14)11-13/h8-11,15H,6-7H2,1-5H3,(H,21,24)
• InChIKey: OFFLAFFMIABAGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253837
• PubChem CID: 3747988

CALCULATED PROPERTIES

• Acid pKa: 13.015395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.793838
• LogD (pH = 7.4): 3.793837
• Log P: 3.793838
• Molar Refractivity: 98.8146 cm^3
• Polarizability: 38.64168 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds