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

• ChemBase ID: 197674
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: C(=O)([C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)Oc1cc2oc(=O)ccc2cc1
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-12(2)17(21-19(24)27-20(3,4)5)18(23)25-14-9-7-13-8-10-16(22)26-15(13)11-14/h7-12,17H,6H2,1-5H3,(H,21,24)/t12-,17+/m1/s1
• InChIKey: FEZVUCPAVPTACF-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253584
• PubChem CID: 1751675

CALCULATED PROPERTIES

• Acid pKa: 13.001969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8594162
• LogD (pH = 7.4): 3.8594153
• Log P: 3.8594162
• Molar Refractivity: 99.0042 cm^3
• Polarizability: 38.64248 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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