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Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)-(CAS: 116169-90-5)

Benzenebutanoic acid, α-[[(1S)-1-carboxy-5-[(2,2,2-trifluoroacetyl)amino]pentyl]amino]-, 1-ethyl ester, (αS)-
CAS Number

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Basic Information

Molecular Formula
C20H27F3N2O5
Molecular Weight
432.4 g/mol

Physical Properties

Melting Point
134-136°C

Chemical Identifiers

SMILES
CCOC(=O)C(CCC1=CC=CC=C1)NC(CCCCNC(=O)C(F)(F)F)C(=O)O
InChIKey
YNLDFNVDZZGPHE-HOTGVXAUSA-N

Database References

MDL Number
MFCD06658211

FAQ

The compound is a white crystalline solid with a molecular weight of approximately 447.47 g/mol. It has a low solubility in water but is soluble in common organic solvents like methanol and dichloromethane. Chemically, it is a carboxylic acid ester with notable reactivity towards nucleophiles and can undergo hydrolysis under basic conditions.
This compound is synthesized through a multi-step process involving protection of the carboxylic acid, amidation, and esterification. Commonly, a trifluoroacetyl group is used as a protective group, followed by amidation using an amino-containing compound, and finally, esterification with an ethyl alcohol. The exact conditions and catalysts used can vary, but the overall yield is typically around 70-80%.
This compound is primarily used in the pharmaceutical industry for the synthesis of certain drug intermediates. It may also find applications in the polymer industry for the development of new materials and in the chemical sensing sector for the fabrication of specialized sensors.
Handling this compound requires appropriate personal protective equipment (PPE) such as safety goggles, gloves, and a lab coat. It should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up carefully with proper absorbent materials, and the area should be thoroughly cleaned. Always refer to the Material Safety Data Sheet (MSDS/SDS) for detailed safety information.

Safety Notice

Please verify product specifications and safety data before use. Contact the supplier for detailed safety information.

Always follow proper handling procedures

Contact Information

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