1066865-58-4

Basic information

• Product Name: (2S)-2-(acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino]-1-(phenylmethyl)propyl]-propanamide
• Synonyms: (2S)-2-(acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino]-1-(phenylmethyl)propyl]-propanamide
• CAS NO: 1066865-58-4
• Molecular Weight: 533.689
• Mol File: 1066865-58-4.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: (2S)-2-(acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino]-1-(phenylmethyl)propyl]-propanamide(CAS DataBase Reference)
• NIST Chemistry Reference: (2S)-2-(acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino]-1-(phenylmethyl)propyl]-propanamide(1066865-58-4)
• EPA Substance Registry System: (2S)-2-(acetylamino)-N-[(1S,2R)-2-hydroxy-3-[[(4-methoxyphenyl)sulfonyl][(2S)-2-methylbutyl]amino]-1-(phenylmethyl)propyl]-propanamide(1066865-58-4)

Safety Data

• Hazardous Substances Data: 1066865-58-4(Hazardous Substances Data)

Upstream product

• 1026701-90-5 C₂₂H₂₉N₃O₃S₂ 
• 97-69-8 (S)-acetamidoalanine 

Relevant articles and documents

Additivity in the analysis and design of HIV protease inhibitors

We explore the applicability of an additive treatment of substituent effects to the analysis and design of HIV protease inhibitors. Affinity data for a set of inhibitors with a common chemical framework were analyzed to provide estimates of the free energy contribution of each chemical substituent. These estimates were then used to design new inhibitors whose high affinities were confirmed by synthesis and experimental testing. Derivations of additive models by least-squares and ridge-regression methods were found to yield statistically similar results. The additivity approach was also compared with standard molecular descriptor-based QSAR; the latter was not found to provide superior predictions. Crystallographic studies of HIV protease-inhibitor complexes help explain the perhaps surprisingly high degree of substituent additivity in this system, and allow some of the additivity coefficients to be rationalized on a structural basis.