3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 198275
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)CC)C)C
• Canonical SMILES: CCC(C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-8-14(22-20(25)28-21(5,6)7)19(24)27-16-10-11(2)9-15-17(16)12(3)13(4)18(23)26-15/h9-10,14H,8H2,1-7H3,(H,22,25)
• InChIKey: FERXOJLCIZZBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl 2-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164254185
• PubChem CID: 3312433

CALCULATED PROPERTIES

• Acid pKa: 13.10304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.258241
• LogD (pH = 7.4): 4.2582407
• Log P: 4.258241
• Molar Refractivity: 103.6119 cm^3
• Polarizability: 40.402943 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