Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 13734-41-3, Name is Boc-Val-OH, molecular formula is C10H19NO4, belongs to amides-buliding-blocks compound, is a common compound. In a patnet, author is Neto, Ana S., once mentioned the new application about 13734-41-3, Name: Boc-Val-OH.
A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbonyl)-3-azabicyclo[3.3.1]nonane-7-carboxylic acid (bi-ATDO)], through an intramolecular nucleophilic attack of an amine group is evaluated. First, six possible peptide bond cleavage mechanisms, two of them including a water molecule, are described at the omega B97XD/6-311 + G(d,p)//MP2/6-311 + G(d,p) level of theory. The reaction consisting of an intramolecular nitrogen nucleophilic attack followed by a proton transfer and the amide bond cleavage is determined as the most favorable mechanism. The activation free energy computed for the latter is 20.5 kcal mol(-1), which agrees with the reported experimental result of 24.8 kcal mol(-1). Inclusion of a water molecule to assist the first step of the reaction results in an activation free energy increase of about 17 kcal mol(-1). All the steps in the most favorable mechanism are studied more in detail employing intrinsic reaction coordinate as well as the reaction force and reaction electronic flux analysis.
We’ll also look at important developments in the pharmaceutical industry because understanding organic chemistry is important in understanding health, medicine, 13734-41-3. The above is the message from the blog manager. Name: Boc-Val-OH.