4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 195339
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2C)C(C)C
• InChI: InChI=1S/C21H27NO6/c1-11(2)17(22-20(25)28-21(5,6)7)19(24)26-15-9-8-14-12(3)10-16(23)27-18(14)13(15)4/h8-11,17H,1-7H3,(H,22,25)/t17-/m0/s1
• InChIKey: GTOLAYWQOXJWNT-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164251249
• PubChem CID: 1748757

CALCULATED PROPERTIES

• Acid pKa: 13.085392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2276635
• LogD (pH = 7.4): 4.2276626
• Log P: 4.2276635
• Molar Refractivity: 103.7264 cm^3
• Polarizability: 40.403137 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds