tert-butyl N-[(3S)-2-oxo-1-(3-phenylpropyl)azepan-3-yl]carbamate | 396070-03-4

• 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: tert-butyl N-[(3S)-2-oxo-1-(3-phenylpropyl)azepan-3-yl]carbamate
• CAS: 396070-03-4
• 化学式: C₂₀H₃₀N₂O₃
• 分子量: 346.47
• InChiKey: IYPFIUPGSCQDMN-KRWDZBQOSA-N

物化性质

• 沸点：
  523.6±49.0 °C(Predicted)
• 密度：
  1.09±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  25
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[(3S)-2-oxo-1-(3-phenylpropyl)azepan-3-yl]carbamate 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Discovery of highly potent Src SH2 binders: Structure–activity studies and X-ray structures

  摘要：

  Optimization of the hydrophobic moiety of caprolactam/thiazepinone based compounds led to the identification of potent Src SH2 binders in two different series incorporating a phosphotyrosine group (RU 81843) or a phosphobenzoic group (RU 79181). The X-ray co-structures with the Src SH2 domain revealed different binding modes for RU 81843 and RU 79181, and an excellent fit between RU81843 and the Src SH2 protein thus explaining its high potency (9 nM, 15-fold more potent than pYEE1 reference peptide). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00139-7
• 作为产物：
  描述：

  1-碘-3-苯基丙烷 、 L-(-)-3-N-Boc-氨基-2-氮杂丙酮 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 1.0h， 生成 tert-butyl N-[(3S)-2-oxo-1-(3-phenylpropyl)azepan-3-yl]carbamate
  参考文献：
  名称：

  Discovery of highly potent Src SH2 binders: Structure–activity studies and X-ray structures

  摘要：

  Optimization of the hydrophobic moiety of caprolactam/thiazepinone based compounds led to the identification of potent Src SH2 binders in two different series incorporating a phosphotyrosine group (RU 81843) or a phosphobenzoic group (RU 79181). The X-ray co-structures with the Src SH2 domain revealed different binding modes for RU 81843 and RU 79181, and an excellent fit between RU81843 and the Src SH2 protein thus explaining its high potency (9 nM, 15-fold more potent than pYEE1 reference peptide). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00139-7

文献信息

• Discovery of highly potent Src SH2 binders: Structure–activity studies and X-ray structures
  作者：Pierre Deprez、Isabelle Baholet、Stéphane Burlet、Gudrun Lange、Remi Amengual、Bernard Schoot、Annie Vermond、Eliane Mandine、Dominique Lesuisse

  DOI：10.1016/s0960-894x(02)00139-7

  日期：2002.5

  Optimization of the hydrophobic moiety of caprolactam/thiazepinone based compounds led to the identification of potent Src SH2 binders in two different series incorporating a phosphotyrosine group (RU 81843) or a phosphobenzoic group (RU 79181). The X-ray co-structures with the Src SH2 domain revealed different binding modes for RU 81843 and RU 79181, and an excellent fit between RU81843 and the Src SH2 protein thus explaining its high potency (9 nM, 15-fold more potent than pYEE1 reference peptide). (C) 2002 Elsevier Science Ltd. All rights reserved.