3-(1H-Indol-3-yl)-2-isobutoxycarbonylamino-propionic acid

• 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: 3-(1H-Indol-3-yl)-2-isobutoxycarbonylamino-propionic acid
• 英文别名: 3-(1H-indol-3-yl)-2-[(isobutoxycarbonyl)amino]propanoic acid；3-(1H-indol-3-yl)-2-(2-methylpropoxycarbonylamino)propanoic acid
• 化学式: C₁₆H₂₀N₂O₄
• 分子量: 304.346
• InChiKey: XBWVTIVHDUMHGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  22
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  91.4
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  histamine dichloride 、 3-(1H-Indol-3-yl)-2-isobutoxycarbonylamino-propionic acid 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以38%的产率得到[1-[2-(1H-Imidazol-4-yl)-ethylcarbamoyl]-2-(1H-indol-3-yl)-ethyl]-carbamic acid isobutyl ester
  参考文献：
  名称：

  Design and synthesis of a targeted set of aromatic amino acid derivatives for identification of new lead compounds

  摘要：

  A targeted set of 256 aromatic alpha-amino acid derivatives is described to provide new lead compounds for biological screening. The utility is exemplified by identification of ligands for the human neuromedin B (hNMB) receptor, such as compound 3 (Ki hNMB 37 nM). (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00346-6
• 作为产物：
  描述：

  DL-色氨酸 、 氯甲酸异丁酯 在 碳酸氢钠 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 3-(1H-Indol-3-yl)-2-isobutoxycarbonylamino-propionic acid
  参考文献：
  名称：

  Design and synthesis of a targeted set of aromatic amino acid derivatives for identification of new lead compounds

  摘要：

  A targeted set of 256 aromatic alpha-amino acid derivatives is described to provide new lead compounds for biological screening. The utility is exemplified by identification of ligands for the human neuromedin B (hNMB) receptor, such as compound 3 (Ki hNMB 37 nM). (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00346-6

文献信息

• B-VITAMIN AND AMINO ACID CONJUGATES OF NICOTINOYL RIBOSIDES AND REDUCED NICOTINOYL RIBOSIDES, DERIVATIVES THEREOF, AND METHODS OF PREPARATION THEREOF
  申请人：Chromadex Inc.

  公开号：EP3429354A1

  公开（公告）日：2019-01-23
• [EN] B-VITAMIN AND AMINO ACID CONJUGATES OF NICOTINOYL RIBOSIDES AND REDUCED NICOTINOYL RIBOSIDES, DERIVATIVES THEREOF, AND METHODS OF PREPARATION THEREOF<br/>[FR] CONJUGUÉS DE VITAMINE B ET D'ACIDES AMINÉS DE RIBOSIDES DE NICOTINOYLE ET DE RIBOSIDES DE NICOTINOYLE RÉDUITS, DÉRIVÉS DE CEUX-CI, ET LEURS PROCÉDÉS DE PRÉPARATION
  申请人：CHROMADEX INC

  公开号：WO2017161165A1

  公开（公告）日：2017-09-21

  The present disclosure provides nicotinate/nicotinamide riboside compounds or derivatives of formula (I): wherein X-, Z1 Z2, n, R1, R2, R3, R4, R5, R6, R7, and R8 are described herein, reduced analogs thereof, and synthetic processes for the preparation thereof.
• Design and synthesis of a targeted set of aromatic amino acid derivatives for identification of new lead compounds
  作者：D.C. Horwell、C.O. Kneen、M.C. Pritchard、G.S. Ratcliffe、E. Roberts、N. Suman-Chauhan、K. Steiner、H.J. Betche

  DOI：10.1016/s0960-894x(97)00346-6

  日期：1997.8

  A targeted set of 256 aromatic alpha-amino acid derivatives is described to provide new lead compounds for biological screening. The utility is exemplified by identification of ligands for the human neuromedin B (hNMB) receptor, such as compound 3 (Ki hNMB 37 nM). (C) 1997 Elsevier Science Ltd.