(2S)-2-[[(2S,4S)-4-[[(2S,3S,4R)-3-(carboxymethyl)-4-[[(3S,5S,8S)-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-3-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid | 1152739-10-0

• 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: (2S)-2-[[(2S,4S)-4-[[(2S,3S,4R)-3-(carboxymethyl)-4-[[(3S,5S,8S)-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-3-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• CAS: 1152739-10-0
• 化学式: C₄₁H₅₀F₈N₈O₁₄
• 分子量: 1030.88
• InChiKey: XWSSQLFESGCROX-ZGIMAHEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.8
• 重原子数：
  71
• 可旋转键数：
  23
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  329
• 氢给体数：
  11
• 氢受体数：
  25

反应信息

• 作为反应物：
  描述：

  (2S)-2-[[(2S,4S)-4-[[(2S,3S,4R)-3-(carboxymethyl)-4-[[(3S,5S,8S)-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-3-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid 在 ammonium acetate 作用下， 以 水 、 乙腈 为溶剂， 反应 26.0h， 以3 mg的产率得到(L)-Leu-pro4(2S4S)-proAc(2S3S4R)-pro4(2S4S)-(L)-Tyr
  参考文献：
  名称：

  Synthesis of a Carboxylate Functionalized Bis-Amino Acid Monomer

  摘要：

  The synthesis of the first functionalized bis-amino acid monomer proAc(2S3S4R) 1 that carries an acetyl side chain is presented. This monomer was incorporated into oligomer 3 and the solution phase structure was determined by using two-dimensional nuclear magnetic resonance. The solution structure confirmed the intended connectivity and stereochemistry of the oligomer. This first functionalized bis-amino acid represents a milestone toward functionalized bis-peptide nanostructures for catalytic, molecular recognition, and nanotechnology applications.

  DOI：

  10.1021/jo802679n
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.83h， 生成 (2S)-2-[[(2S,4S)-4-[[(2S,3S,4R)-3-(carboxymethyl)-4-[[(3S,5S,8S)-8-[(4-hydroxyphenyl)methyl]-7,10-dioxo-2,6,9-triazaspiro[4.5]decane-3-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-(2,2,3,3-tetrafluoropropoxycarbonyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
  参考文献：
  名称：

  Synthesis of a Carboxylate Functionalized Bis-Amino Acid Monomer

  摘要：

  The synthesis of the first functionalized bis-amino acid monomer proAc(2S3S4R) 1 that carries an acetyl side chain is presented. This monomer was incorporated into oligomer 3 and the solution phase structure was determined by using two-dimensional nuclear magnetic resonance. The solution structure confirmed the intended connectivity and stereochemistry of the oligomer. This first functionalized bis-amino acid represents a milestone toward functionalized bis-peptide nanostructures for catalytic, molecular recognition, and nanotechnology applications.

  DOI：

  10.1021/jo802679n