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

• ChemBase ID: 195916
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H31NO6/c1-9-12(2)18(24-22(27)30-23(6,7)8)21(26)28-17-11-10-16-13(3)14(4)20(25)29-19(16)15(17)5/h10-12,18H,9H2,1-8H3,(H,24,27)/t12-,18+/m1/s1
• InChIKey: DKFSENSUQISSIR-XIKOKIGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251826
• PubChem CID: 1799642

CALCULATED PROPERTIES

• Acid pKa: 13.066122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.067783
• LogD (pH = 7.4): 5.067782
• Log P: 5.067783
• Molar Refractivity: 112.6845 cm^3
• Polarizability: 44.073463 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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