3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-6-(3-isopropyl-ureido)-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester | 206442-08-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-6-(3-isopropyl-ureido)-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester
• CAS: 206442-08-2
• 化学式: C₃₀H₄₄N₄O₆Si
• 分子量: 584.788
• InChiKey: SPWKCJIHSPQFMF-SANMLTNESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.91
• 重原子数：
  41.0
• 可旋转键数：
  12.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  134.86
• 氢给体数：
  4.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-6-(3-isopropyl-ureido)-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester 在 polymer-bound EDC 、 四丁基氟化铵 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 28.0h， 生成 [(S)-1-(2-Isopropylamino-5-methyl-4-oxo-4H-benzo[d][1,3]oxazin-6-ylcarbamoyl)-2-methyl-propyl]-carbamic acid benzyl ester
  参考文献：
  名称：

  Solution-phase parallel synthesis of a benzoxazinone library using complementary molecular reactivity and molecular recognition (CMR/R) purification technology

  摘要：

  A solution-phase synthesis of a benzoxazinone library is described. The five-step synthesis is accomplished using combinations of complementary molecular reactivity and molecular recognition (CMR/R) purification concepts, including reactant-sequestering resins, reagent-sequestering resins, sequestration-enabling-reagents, reaction-quenching resins, as well as the judicious use of polymeric reagents. The multi-step synthesis affords the desired benzoxazinone products in excellent purities and yields. This study demonstrates that multi-step library syntheses can be performed in solution-phase, and that utilization of CMR/R purification strategies as the sole method of purification can lead to products of high purity. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00132-x
• 作为产物：
  描述：

  6-amino-3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-methylbenzoic 2-(trimethylsilyl)ethyl ester 在 吡啶 、 盐酸 、 polymer-bound DMAP 作用下， 以 1,4-二氧六环 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 82.0h， 生成 3-((S)-2-Benzyloxycarbonylamino-3-methyl-butyrylamino)-6-(3-isopropyl-ureido)-2-methyl-benzoic acid 2-trimethylsilanyl-ethyl ester
  参考文献：
  名称：

  Solution-phase parallel synthesis of a benzoxazinone library using complementary molecular reactivity and molecular recognition (CMR/R) purification technology

  摘要：

  A solution-phase synthesis of a benzoxazinone library is described. The five-step synthesis is accomplished using combinations of complementary molecular reactivity and molecular recognition (CMR/R) purification concepts, including reactant-sequestering resins, reagent-sequestering resins, sequestration-enabling-reagents, reaction-quenching resins, as well as the judicious use of polymeric reagents. The multi-step synthesis affords the desired benzoxazinone products in excellent purities and yields. This study demonstrates that multi-step library syntheses can be performed in solution-phase, and that utilization of CMR/R purification strategies as the sole method of purification can lead to products of high purity. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00132-x