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

• ChemBase ID: 196135
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)C(NC(=O)OC(C)(C)C)CC
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-7-14(21-19(24)27-20(4,5)6)18(23)25-15-9-8-13-11(2)10-16(22)26-17(13)12(15)3/h8-10,14H,7H2,1-6H3,(H,21,24)
• InChIKey: MVYMDIBQJYVXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252045
• PubChem CID: 4311099

CALCULATED PROPERTIES

• Acid pKa: 13.050717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8626907
• LogD (pH = 7.4): 3.86269
• Log P: 3.8626907
• Molar Refractivity: 99.2548 cm^3
• Polarizability: 38.569256 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