[2-tert-butoxy-(S)-1-(methoxymethylcarbamoyl)-1-ethyl]carbamic cid tert-butyl ester | 170096-08-9

• 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: [2-tert-butoxy-(S)-1-(methoxymethylcarbamoyl)-1-ethyl]carbamic cid tert-butyl ester
• 英文别名: tert-butyl N-[(1S)-1-(tert-butoxymethyl)-2-[methoxy(methyl)amino]-2-oxo-ethyl]carbamate；(S)-[2-tert-butoxy-1-(methoxy-methyl-carbamoyl)-ethyl]-carbamic acid tert-butyl ester；tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
• CAS: 170096-08-9
• 化学式: C₁₄H₂₈N₂O₅
• 分子量: 304.387
• InChiKey: FNPDHWLASAZEEI-JTQLQIEISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  77.1
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  [2-tert-butoxy-(S)-1-(methoxymethylcarbamoyl)-1-ethyl]carbamic cid tert-butyl ester 在 lithium aluminium tetrahydride 作用下， 以 乙醚 、 甲苯 为溶剂， 反应 0.17h， 生成 [(S)-1-tert-butoxymethyl-4-oxo-6-(toluene-4-sulfonyl)hex-2-enyl]carbamic acid tert-butyl ester
  参考文献：
  名称：

  6-氨基-3-酮砜分子内环化合成2,5-二取代吡咯和吡咯烷

  摘要：

  4-((4-甲基苯基)磺酰基)-1-(三苯基正膦亚基)丁-2-酮(1)与N-保护-氨基醛的Wittig反应提供了N-保护-氨基-,-不饱和酮砜用作芳香族和非芳香族 2,5-二取代五元杂环化合物的前体。虽然 2,5-二取代吡咯可通过起始材料的环化脱水有效地形成，但 2,5-二取代吡咯烷和吡咯啉可通过预先还原共轭双键然后酸或碱介导的环化来获得。整个序列所需材料的现成可用性使该方法成为生成芳香族和饱和 2,5-二取代五元杂环化合物的便捷方法。

  DOI：

  10.1055/s-2002-20025
• 作为产物：
  描述：

  Boc-Ser(tBu)-Opivaloyl 、 二甲羟胺盐酸盐 在 三乙胺 作用下， 以 甲基叔丁基醚 为溶剂， 反应 12.0h， 以70.4%的产率得到[2-tert-butoxy-(S)-1-(methoxymethylcarbamoyl)-1-ethyl]carbamic cid tert-butyl ester
  参考文献：
  名称：

  Process and intermediates for the synthesis of 2-(quinolin-5-yl)-4,5 disubstituted-azole derivatives

  摘要：

  这项申请揭示了一种合成2-(喹啉-5-基)-4,5-二取代-咪唑衍生物的新工艺，该衍生物可以用作制药制剂中的PDE IV抑制剂化合物。

  公开号：

  US20080045718A1

文献信息

• Synthesis of α, β-unsaturated γ-amino esters with unprecedented high (E)-stereoselectivity and their conformational analysis in peptides
  作者：Sachitanand M. Mali、Anupam Bandyopadhyay、Sandip V. Jadhav、Mothukuri Ganesh Kumar、Hosahudya N. Gopi

  DOI：10.1039/c1ob05732d

  日期：——

  Mild, efficient and racemization-free synthesis of N-protected α, β-unsaturated γ-amino esters with unprecedented high E- stereoselectivity is described. This method is found to be compatible with Boc-, Fmoc- and other side chain protecting groups. The crystal conformations of the vinylogous γ-amino esters in monomers and in homo- and mixed dipeptides are studied. Further, the vinylogous homo-dipeptide showed a β-sheet conformation, while mixed α- and α,β-unsaturated γ-hybrid dipeptide adapted an irregular structure in single crystals.

  描述了一种温和、高效且无光学异构化的N保护α, β-不饱和γ-氨基酯的合成方法，该方法具有前所未有的高E型立体选择性。该方法与Boc、Fmoc及其他侧链保护基团相容。研究了单体和同源及混合二肽中乙烯基γ-氨基酯的晶体构象。此外，乙烯基同源二肽显示出β-折叠构象，而混合的α型和α,β-不饱和γ-杂合二肽在单晶中适应了不规则结构。
• 作为PD-L1抑制剂的杂环类化合物
  申请人：南京圣和药物研发有限公司

  公开号：CN108863963B

  公开（公告）日：2022-05-27

  本发明属于医药化学领域，涉及一类作为PD‑L1抑制剂的杂环类化合物及其应用，具体地，本发明涉及式A所示的化合物或其异构体、药学上可接受的盐、溶剂化物或前药，它们的制备方法以及含有这些化合物的药物组合物和这些化合物或组合物用于治疗癌症或者感染类疾病的用途。
• [EN] PREPARATION OF SUBSTITUTED 1,2-DIAMINOHETEROCYCLIC COMPOUND DERIVATIVES AND THEIR USE AS PHARMACEUTICAL AGENTS<br/>[FR] PRÉPARATION DE DÉRIVÉS DE COMPOSÉS 1,2-DIAMINOHÉTÉROCYCLIQUES SUBSTITUÉS ET LEUR UTILISATION EN TANT QU'AGENTS PHARMACEUTIQUES
  申请人：AVELOS THERAPEUTICS INC

  公开号：WO2022260441A1

  公开（公告）日：2022-12-15

  This invention relates to compounds which are microtubule associated serine/threonine-like kinase (MASTL) inhibitors and the use of the compounds in the treatment of diseases and medical conditions mediated by MASTL, for example in the treatment of cancer and other target related diseases.

  本发明涉及一种微管相关丝氨酸/苏氨酸样激酶（MASTL）抑制剂化合物及其在治疗由MASTL介导的疾病和医学状况中的应用，例如在治疗癌症和其他相关疾病中的应用。
• Universal Peptidomimetics
  作者：Eunhwa Ko、Jing Liu、Lisa M. Perez、Genliang Lu、Amber Schaefer、Kevin Burgess

  DOI：10.1021/ja1071916

  日期：2011.1.26

  This paper concerns peptidomimetic scaffolds that can present side chains in conformations resembling those of amino acids in secondary structures without incurring excessive entropic or enthalpic penalties. Compounds of this type are referred to here as minimalist mimics. The core hypothesis of this paper is that small sets of such scaffolds can be designed to analogue local pairs of amino acids (including noncontiguous ones) in any secondary structure; i.e., they are universal peptidomimetics. To illustrate this concept, we designed a set of four peptidomimetic scaffolds. Libraries based on them were made bearing side chains corresponding to many of the protein-derived amino acids. Modeling experiments were performed to give an indication of kinetic and thermodynamic accessibilities of conformations that can mimic secondary structures. Together, peptidomimetics based on these four scaffolds can adopt conformations that resemble almost any combination of local amino acid side chains in any secondary structure. Universal peptidomimetics of this kind are likely to be most useful in the design of libraries for high-throughput screening against diverse targets. Consequently, data arising from submission of these molecules to the NIH Molecular Libraries Small Molecule Repository (MLSMR) are outlined.
• US7985860B2
  申请人：——

  公开号：US7985860B2

  公开（公告）日：2011-07-26