9-<<3-<(carboxymethyl)thio>propoxy>methyl>-9-<<(1,1-dimethylethoxy)carbonyl>amino>-7,11-dioxa-3,15-dithiaheptadecanedioic acid | 146651-74-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: 9-<<3-<(carboxymethyl)thio>propoxy>methyl>-9-<<(1,1-dimethylethoxy)carbonyl>amino>-7,11-dioxa-3,15-dithiaheptadecanedioic acid
• CAS: 146651-74-3
• 化学式: C₂₄H₄₃NO₁₁S₃
• 分子量: 617.804
• InChiKey: JNGGRQLKGQLNME-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.92
• 重原子数：
  39.0
• 可旋转键数：
  25.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  177.92
• 氢给体数：
  4.0
• 氢受体数：
  11.0

反应信息

• 作为反应物：
  描述：

  2-<(2-aminophenyl)amino>-4-amino-6-(neohexylamino)-1,3,5-triazine 、 9-<<3-<(carboxymethyl)thio>propoxy>methyl>-9-<<(1,1-dimethylethoxy)carbonyl>amino>-7,11-dioxa-3,15-dithiaheptadecanedioic acid 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 为溶剂， 反应 24.0h， 以88%的产率得到<1,2-bis<3-<<2-<<2-<<4-amino-6-<(3,3-dimethylbutyl)amino>-1,3,5-triazin-2-yl>amino>phenyl>amino>-2-oxoethyl>thio>propoxy>-1-<<3-<<2-<<2-<<4-amino-6-<(3,3-dimethylbutyl)amino>-1,3,5-triazin-2-yl>amino>phenyl>amino>-2-oxoethyl>thio>propoxy>methyl>eth...>
  参考文献：
  名称：

  Molecular self-assembly through hydrogen bonding: aggregation of five molecules to form a discrete supramolecular structure

  摘要：

  This article describes reactions of the trivalent melamine derivatives C6H3-1,3,5-[CONHC6H4-3-N(CH2C6H4-4-C(CH3)3) COC6H3-2-(NHC3N3(NH2)(NHCH2CH2C(CH3)3))-5-Br]3 (hubM3) and (CH3)3COC(O)NHC[CH2O(CH2) 3-SCH2C(O)NHC6H4-2-NHC3N3(NH2)(NH(CH2)2C(CH3)3)]3 (trisM3) with the bivalent isocyanurate derivatives C6H2-1,5-[CH(CH3)2]2-2,4-[CH2NC(O)NHC(O)NHC(O)]2 (benzCA2) and C4O-2,5-[CH(CH3)2]2-3,4-[CH2NC(O)NHC(O)-NHC(O)]2 (furanCA2) in CHCl3 to afford a series of supramolecular aggregates containing 2 equiv of the tris melamine and 3 equiv of the bis cyanurate (2 + 3 complexes). These complexes consist of two parallel hydrogen-bonded lattices that incorporate 36 hydrogen bonds. The structures have been characterized by H-1 NMR, C-13 NMR, and UV spectroscopies, gel permeation chromatography, and vapor pressure osmometry. These techniques demonstrate that the 2 + 3 aggregates in CHCl3 solution are stable and structurally well-defined. hubM3 is more rigid than trisM3. This difference in rigidity is used to probe the relationship between the molecular structure of the trivalent melamine derivative and the geometry and stability of the resulting aggregate. (hubM3)2(benzCA2)3 and (hubM3)2(furanCA2)3 each seem to exist in one isomeric form; (trisM3)2(benzCA2)3 and (trisM3)2(furanCA2)3 are both mixtures of isomers (due, probably, to the relative flexibility of the arms of trisM3).

  DOI：

  10.1021/ja00057a015
• 作为产物：
  描述：

  N-(tert-butyloxycarbonyl)-tris[(allyloxy)methyl]aminomethane 在 sodium hydroxide 、 偶氮二异丁腈 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 7.0h， 生成 9-<<3-<(carboxymethyl)thio>propoxy>methyl>-9-<<(1,1-dimethylethoxy)carbonyl>amino>-7,11-dioxa-3,15-dithiaheptadecanedioic acid
  参考文献：
  名称：

  Molecular self-assembly through hydrogen bonding: aggregation of five molecules to form a discrete supramolecular structure

  摘要：

  This article describes reactions of the trivalent melamine derivatives C6H3-1,3,5-[CONHC6H4-3-N(CH2C6H4-4-C(CH3)3) COC6H3-2-(NHC3N3(NH2)(NHCH2CH2C(CH3)3))-5-Br]3 (hubM3) and (CH3)3COC(O)NHC[CH2O(CH2) 3-SCH2C(O)NHC6H4-2-NHC3N3(NH2)(NH(CH2)2C(CH3)3)]3 (trisM3) with the bivalent isocyanurate derivatives C6H2-1,5-[CH(CH3)2]2-2,4-[CH2NC(O)NHC(O)NHC(O)]2 (benzCA2) and C4O-2,5-[CH(CH3)2]2-3,4-[CH2NC(O)NHC(O)-NHC(O)]2 (furanCA2) in CHCl3 to afford a series of supramolecular aggregates containing 2 equiv of the tris melamine and 3 equiv of the bis cyanurate (2 + 3 complexes). These complexes consist of two parallel hydrogen-bonded lattices that incorporate 36 hydrogen bonds. The structures have been characterized by H-1 NMR, C-13 NMR, and UV spectroscopies, gel permeation chromatography, and vapor pressure osmometry. These techniques demonstrate that the 2 + 3 aggregates in CHCl3 solution are stable and structurally well-defined. hubM3 is more rigid than trisM3. This difference in rigidity is used to probe the relationship between the molecular structure of the trivalent melamine derivative and the geometry and stability of the resulting aggregate. (hubM3)2(benzCA2)3 and (hubM3)2(furanCA2)3 each seem to exist in one isomeric form; (trisM3)2(benzCA2)3 and (trisM3)2(furanCA2)3 are both mixtures of isomers (due, probably, to the relative flexibility of the arms of trisM3).

  DOI：

  10.1021/ja00057a015