((S)-2-Methyl-1-{4-[(S)-3-methyl-2-(4-nitro-phenoxycarbonylamino)-butyrylamino]-butylcarbamoyl}-propyl)-carbamic acid 4-nitro-phenyl ester | 870272-91-6

• 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: ((S)-2-Methyl-1-{4-[(S)-3-methyl-2-(4-nitro-phenoxycarbonylamino)-butyrylamino]-butylcarbamoyl}-propyl)-carbamic acid 4-nitro-phenyl ester
• 英文别名: (4-nitrophenyl) N-[(2S)-3-methyl-1-[4-[[(2S)-3-methyl-2-[(4-nitrophenoxy)carbonylamino]butanoyl]amino]butylamino]-1-oxobutan-2-yl]carbamate
• CAS: 870272-91-6
• 化学式: C₂₈H₃₆N₆O₁₀
• 分子量: 616.628
• InChiKey: PYSYABCDFNSRJV-ZEQRLZLVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  44
• 可旋转键数：
  15
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  227
• 氢给体数：
  4
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  ((S)-2-Methyl-1-{4-[(S)-3-methyl-2-(4-nitro-phenoxycarbonylamino)-butyrylamino]-butylcarbamoyl}-propyl)-carbamic acid 4-nitro-phenyl ester 、 苄胺 以 乙腈 为溶剂， 生成 (S)-2-(3-Benzyl-ureido)-N-{4-[(S)-2-(3-benzyl-ureido)-3-methyl-butyrylamino]-butyl}-3-methyl-butyramide
  参考文献：
  名称：

  Reactive Organogels:  Self-Assembled Support for Functional Materials

  摘要：

  [GRAPHICS]An organogel bearing reactive groups has been used as a platform for the gel-phase synthesis of more sophisticated materials. The results show that reactions take place on the gel fibers and that supramolecular aggregation modifies the product distribution in cases where several compounds can be obtained.

  DOI：

  10.1021/ol0514045
• 作为产物：
  描述：

  (S,S)-N,N'-bis(valinyl)-1,4-diaminobutane 、 对硝基苯基氯甲酸酯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以92%的产率得到((S)-2-Methyl-1-{4-[(S)-3-methyl-2-(4-nitro-phenoxycarbonylamino)-butyrylamino]-butylcarbamoyl}-propyl)-carbamic acid 4-nitro-phenyl ester
  参考文献：
  名称：

  Reactive Organogels:  Self-Assembled Support for Functional Materials

  摘要：

  [GRAPHICS]An organogel bearing reactive groups has been used as a platform for the gel-phase synthesis of more sophisticated materials. The results show that reactions take place on the gel fibers and that supramolecular aggregation modifies the product distribution in cases where several compounds can be obtained.

  DOI：

  10.1021/ol0514045

文献信息

• Organic reactions in supramolecular gel media: reaction driven release of reagents in a macrocyclisation reaction
  作者：Juan F. Miravet、Beatriu Escuder

  DOI：10.1016/j.tet.2007.02.069

  日期：2007.7

  A bifunctional reactive organogelator containing p-nitrophenyl carbamate moieties has been reacted with (1R,2R)-(+)- 1,2-diphenyl1,2- ethanediamine to produce a L-valine derived macrocyclic bisurea. The macrocyclisation can be carried out very efficiently in the presence of the supramolecular gel formed by the biscarbamate, although the results indicate that the reaction takes place on the soluble species present in the system. The reversible nature of a supramolecular gel together with the high active surface of its fibrillar network permits the behaviour of the studied gel as an on-demand supplier of reagents to the solution phase. (c) 2007 Elsevier Ltd. All rights reserved.
• Reactive Organogels:  Self-Assembled Support for Functional Materials
  作者：Juan F. Miravet、Beatriu Escuder

  DOI：10.1021/ol0514045

  日期：2005.10.1

  [GRAPHICS]An organogel bearing reactive groups has been used as a platform for the gel-phase synthesis of more sophisticated materials. The results show that reactions take place on the gel fibers and that supramolecular aggregation modifies the product distribution in cases where several compounds can be obtained.