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Exploring the combinatorial explosion of amine–acid reaction space via graph editing
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Journal Article
Exploring the combinatorial explosion of amine–acid reaction space via graph editing
2024
Overview
Amines and carboxylic acids are abundant chemical feedstocks that are nearly exclusively united via the amide coupling reaction. The disproportionate use of the amide coupling leaves a large section of unexplored reaction space between amines and acids: two of the most common chemical building blocks. Herein we conduct a thorough exploration of amine–acid reaction space via systematic enumeration of reactions involving a simple amine–carboxylic acid pair. This approach to chemical space exploration investigates the coarse and fine modulation of physicochemical properties and molecular shapes. With the invention of reaction methods becoming increasingly automated and bringing conceptual reactions into reality, our map provides an entirely new axis of chemical space exploration for rational property design.
Amines and carboxylic acids are abundant chemical feedstocks, however, the current reaction space of those two building blocks is focused on amide coupling. Here, the authors extensively explore the amine–acid reaction space via systematic reaction enumeration using graph editing and demonstrate its utility in retrosynthetic analysis as well as late-stage diversification.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
