叔-丁基N-(3-甲基氨基-3-氧代-丙基)氨基甲酸酯 | 154656-94-7

• 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
• 中文名称: 叔-丁基N-(3-甲基氨基-3-氧代-丙基)氨基甲酸酯
• 中文别名: 氨甲酸,[3-(甲基氨基)-3-羰基丙基]-,1,1-二甲基乙基酯(9CI)
• 英文名称: tBoc-β-Ala-NHCH3
• 英文别名: [2-(methylcarbamoyl)ethyl]carbamic acid tert-butyl ester；tert-Butyl (3-(methylamino)-3-oxopropyl)carbamate；tert-butyl N-[3-(methylamino)-3-oxopropyl]carbamate
• CAS: 154656-94-7
• 化学式: C₉H₁₈N₂O₃
• mdl: MFCD09805341
• 分子量: 202.254
• InChiKey: INNKXDJXQNXCJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  14
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.777
• 拓扑面积：
  67.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  叔-丁基N-(3-甲基氨基-3-氧代-丙基)氨基甲酸酯 在 盐酸 作用下， 反应 1.0h， 生成 3-氨基-n-甲基丙酰胺
  参考文献：
  名称：

  Dado; Gellman, Journal of the American Chemical Society, 1994, vol. 116, # 3, p. 1054 - 1062

  摘要：

  DOI：
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 sodium hydroxide 、 TEA 作用下， 以 四氢呋喃 为溶剂， 生成 叔-丁基N-(3-甲基氨基-3-氧代-丙基)氨基甲酸酯
  参考文献：
  名称：

  Synthesis and biological properties of new 1β-methylcarbapenems

  摘要：

  The synthesis and biological activity of the novel series of 1 beta-methylcarbapenems, 1 and 2 were described. Most compounds displayed high potent antibacterial activity. The best compound in this series, 2a (IH201; R-2=NH2) showed an excellent and a broad spectrum as well as high renal DHP-I stability. It also possessed good in vivo efficacy and high safety. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00270-4

文献信息

• CONFORMATIONALLY CONSTRAINED, FULLY SYNTHETIC MACROCYCLIC COMPOUNDS
  申请人：POLYPHOR AG

  公开号：US20150051183A1

  公开（公告）日：2015-02-19

  The conformationally restricted, spatially defined macrocyclic ring system of formula (I) is constituted by three distinct molecular parts: Template A, conformation Modulator B and Bridge C. Macrocycles described by this ring system I are readily manufactured by parallel synthesis or combinatorial chemistry in solution or on solid phase. They are designed to interact with a variety of specific biological target classes, examples being agonistic or antagonistic activity on G-protein coupled receptors (GPCRs), inhibitory activity on enzymes or antimicrobial activity. In particular, these macrocycles show inhibitory activity on endothelin converting enzyme of subtype 1 (ECE-1) and/or the cysteine protease cathepsin S (CatS), and/or act as antagonists of the oxytocin (OT) receptor, thyrotropin-releasing hormone (TRH) receptor and/or leukotriene B4 (LTB4) receptor, and/or as agonists of the bombesin 3 (BB3) receptor, and/or show antimicrobial activity against at least one bacterial strain. Thus they are showing great potential as medicaments for a variety of diseases.

  公式（I）的构象受限、空间定义的大环环系统由三个不同的分子部分组成：模板A、构象调节剂B和桥C。由这种环系统I描述的大环可通过并行合成或溶液中或固相上的组合化学轻松制造。它们被设计用于与各种特定生物靶标类相互作用，例如在G蛋白偶联受体（GPCR）上的激动或拮抗活性，酶的抑制活性或抗菌活性。特别是，这些大环显示对亚型1的内皮素转化酶（ECE-1）和/或半胱氨酸蛋白酶卡特普辛S（CatS）的抑制活性，和/或作为催产素（OT）受体、促甲状腺释放激素（TRH）受体和/或白三烯B4（LTB4）受体的拮抗剂，和/或作为瘤胃素3（BB3）受体的激动剂，和/或对至少一种细菌菌株显示抗菌活性。因此，它们显示出作为各种疾病药物的巨大潜力。
• Design and synthesis of Coenzyme A analogues as Aurora kinase A inhibitors: An exploration of the roles of the pyrophosphate and pantetheine moieties
  作者：Fiona Bellany、Yugo Tsuchiya、Trang M. Tran、A.W. Edith Chan、Helen Allan、Ivan Gout、Alethea B. Tabor

  DOI：10.1016/j.bmc.2020.115740

  日期：2020.11

  Coenzyme A (CoA) is a highly selective inhibitor of the mitotic regulatory enzyme Aurora A kinase, with a novel mode of action. Herein we report the design and synthesis of analogues of CoA as inhibitors of Aurora A kinase. We have designed and synthesised modified CoA structures as potential inhibitors, combining dicarbonyl mimics of the pyrophosphate group with a conserved adenosine headgroup and

  辅酶A（CoA）是有丝分裂调节酶Aurora A激酶的高度选择性抑制剂，具有新颖的作用方式。在本文中，我们报道了作为Aurora A激酶抑制剂的CoA类似物的设计和合成。我们已经设计并合成了修饰的CoA结构作为潜在的抑制剂，将焦磷酸酯基团的二羰基模拟物与保守的腺苷头基和不同长度的基于泛神碱的尾基结合起来。泛酸尾部末端带有-SH基团的类似物显示出最佳的IC50，这可能是由于与Aurora A激酶Cys290共价键形成所致。
• [EN] HETEROCYCLIC SPIRO COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS SPIRO HÉTÉROCYCLIQUES ET PROCÉDÉS D'UTILISATION
  申请人：AMGEN INC

  公开号：WO2022093856A1

  公开（公告）日：2022-05-05

  The present disclosure provides compounds of Formula (I) having activity as inhibitors of G12C mutantKRASprotein. This disclosure also provides pharmaceutical compositions comprising the compounds, uses and methods of treating certain disorders, such as cancer, including but not limited to lung, pancreatic and colorectal cancers.

  本公开提供具有抑制G12C突变KRAS蛋白活性的式（I）化合物。本公开还提供包含该化合物的药物组合物，用途和治疗某些疾病的方法，例如癌症，包括但不限于肺癌、胰腺癌和结直肠癌。
• Beta-amino acids
  申请人：——

  公开号：US20020037997A1

  公开（公告）日：2002-03-28

  Disclosed are &bgr;-amino acid monomers containing cylcoalkyl, cycloalkenyl, and heterocylic substituents which encompass the &agr; and &bgr; carbons of the peptide backbone and &bgr;-polypeptides made from such monomers. Method of generating combinatorial libraries of polypeptides containing the &bgr;-peptide residues and libraries formed thereby are disclosed.

  本发明涉及包含环烷基、环烯基和杂环基取代基的&bgr;-氨基酸单体，其包括肽骨架的&agr;和&bgr;碳以及由这些单体制成的&bgr;-多肽。还公开了一种生成含有&bgr;-肽残基的多肽组合库的方法以及由此形成的库。
• .beta.-polypeptide foldamers of well-defined secondary structure
  申请人：Wisconsin Alumni Research Foundation

  公开号：US06060585A1

  公开（公告）日：2000-05-09

  Disclosed are .beta.-peptides containing cylcoalkyl, cycloalkenyl, and heterocylic substituents which encompass the .alpha. and .beta. carbons of the peptide backbone. The .beta.-peptides adopt stable helical and sheet structures in both the solid state and in solution. Method of generating combinatorial libraries of peptides containing .beta.-peptide residues and the libraries formed thereby are disclosed.

  本发明涉及包含环烷基、环烯基和杂环取代基的β-肽，其包含肽骨架的α和β碳。β-肽在固态和溶液中均采用稳定的螺旋和片状结构。本发明还公开了生成包含β-肽残基的肽的组合库的方法以及由此形成的库。