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

• ChemBase ID: 196165
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CC)cc2)C)C
• Canonical SMILES: CCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-7-15(21-19(24)27-20(4,5)6)18(23)25-13-8-9-14-11(2)12(3)17(22)26-16(14)10-13/h8-10,15H,7H2,1-6H3,(H,21,24)
• InChIKey: KFFCWEFHVQLMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252075
• PubChem CID: 4269526

CALCULATED PROPERTIES

• Acid pKa: 12.890952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7448199
• LogD (pH = 7.4): 3.7448187
• Log P: 3.7448199
• Molar Refractivity: 98.5707 cm^3
• Polarizability: 38.64142 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