CAS 1151240-94-6

Methyl β-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluorobenzenebutanoate

Description:

Methyl β-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluorobenzenebutanoate is a synthetic organic compound characterized by its complex structure, which includes a trifluorobenzene moiety and an amino acid derivative. The presence of the trifluoromethyl groups contributes to its unique electronic properties, potentially enhancing its reactivity and solubility in various solvents. The compound features a methyl ester functional group, which can influence its biological activity and pharmacokinetics. Additionally, the 1,1-dimethylethoxycarbonyl group provides steric hindrance, which may affect the compound's interaction with biological targets. This substance is likely to exhibit moderate to high lipophilicity due to its hydrophobic components, which can impact its absorption and distribution in biological systems. Overall, the combination of these functional groups suggests that this compound may have applications in medicinal chemistry, particularly in the development of pharmaceuticals or agrochemicals, although specific biological activities would require further investigation.

Formula: C₁₆H₂₀F₃NO₄

InChI: InChI=1S/C16H20F3NO4/c1-16(2,3)24-15(22)20-10(7-14(21)23-4)5-9-6-12(18)13(19)8-11(9)17/h6,8,10H,5,7H2,1-4H3,(H,20,22)

InChI key: InChIKey=INQCBWDBMIXHDN-UHFFFAOYSA-N

SMILES: C(C(NC(OC(C)(C)C)=O)CC(OC)=O)C1=C(F)C=C(F)C(F)=C1

Synonyms:

• 3-tert-Butoxycarbonylamino-4-(2,4,5-trifluorophenyl)butanoic acid methyl ester
• Methyl β-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluorobenzenebutanoate
• Benzenebutanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-2,4,5-trifluoro-, methyl ester
• Sitagliptin Impurity 46

Sitagliptin Impurity 46

CAS: 1151240-94-6

Formula: C₁₆H₂₀F₃NO₄

Color and Shape: White To Off-White Solid

Molecular weight: 347.33

Ref: 4Z-S-2082