N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)iminodiacetic acid monoamide | 188625-14-1

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

——

中文别名

——

英文名称

N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)iminodiacetic acid monoamide

英文别名

N-((tert-butoxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)iminodiacetic acid monoamide

N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)iminodiacetic acid monoamide化学式

CAS

188625-14-1

化学式

C₁₈H₂₆N₂O₆

mdl

——

分子量

366.414

InChiKey

ALNMPSDADQUITF-UHFFFAOYSA-N

BEILSTEIN

——

EINECS

——

物化性质

沸点：

587.3±50.0 °C(Predicted)
密度：

1.196±0.06 g/cm3(Predicted)

计算性质

辛醇/水分配系数(LogP)：

1.68
重原子数：

26.0
可旋转键数：

8.0
环数：

1.0
sp3杂化的碳原子比例：

0.5
拓扑面积：

105.17
氢给体数：

2.0
氢受体数：

5.0

上下游信息

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	Bis-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	211745-29-8	C₂₇H₃₇N₃O₆	499.607
——	{[2-(2-Hydroxy-ethoxy)-ethylcarbamoyl]-methyl}-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	194996-42-4	C₂₂H₃₅N₃O₇	453.536
——	N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)-N''-di(2-methoxyethyl)iminodiacetic acid diamide	194996-37-7	C₂₄H₃₉N₃O₇	481.59
——	Bis-[(bis-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-carbamic acid tert-butyl ester	211745-46-9	C₅₃H₆₉N₇O₁₂	996.171
——	Bis-{[{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-(phenethylcarbamoyl-methyl)-carbamoyl]-methyl}-carbamic acid tert-butyl ester	211745-62-9	C₅₁H₆₅N₇O₁₀	936.118
——	N,N'-bis(N-(2-(4-methoxyphenyl)ethyl)carboxamidomethyl)-N,N'-bis(N,N-di(2-methoxyethyl)carboxamidomethyl)-N''-((tert-butoxy)carbonyl)iminodiacetic acid diamide	211745-70-9	C₄₇H₇₃N₇O₁₄	960.135
——	{[2-(4-Methoxy-phenyl)-ethylcarbamoyl]-methyl}-{[2-(3-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	211745-27-6	C₂₇H₃₇N₃O₆	499.607
——	(Benzylcarbamoyl-methyl)-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	211745-25-4	C₂₅H₃₃N₃O₅	455.554
——	{[2-(4-Methoxy-phenyl)-ethylcarbamoyl]-methyl}-{[3-(2-oxo-pyrrolidin-1-yl)-propylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	194996-13-9	C₂₅H₃₈N₄O₆	490.6
——	{[2-(4-Methoxy-phenyl)-ethylcarbamoyl]-methyl}-[(2-thiophen-2-yl-ethylcarbamoyl)-methyl]-carbamic acid tert-butyl ester	211745-32-3	C₂₄H₃₃N₃O₅S	475.609
——	N-((tert-butyloxy)carbonyl)-N'-(4-methoxybenzyl)-N''-(2-(4-methoxyphenyl)ethyl)iminodiacetic acid diamide	211745-05-0	C₂₆H₃₅N₃O₆	485.58
——	N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)-N''-(2-(3,4-dimethoxyphenyl)ethyl)iminodiacetic acid diamide	188625-21-0	C₂₈H₃₉N₃O₇	529.634
——	Bis-[((benzylcarbamoyl-methyl)-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-carbamic acid tert-butyl ester	211745-41-4	C₄₉H₆₁N₇O₁₀	908.064
——	Bis-[([(4-methoxy-benzylcarbamoyl)-methyl]-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-carbamic acid tert-butyl ester	211745-57-2	C₅₁H₆₅N₇O₁₂	968.117
——	{[(Furan-2-ylmethyl)-carbamoyl]-methyl}-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	211745-38-9	C₂₃H₃₁N₃O₆	445.516
——	{[2-(2,5-Dimethoxy-phenyl)-ethylcarbamoyl]-methyl}-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	194996-07-1	C₂₈H₃₉N₃O₇	529.634
——	(S)-2-Acetylamino-6-[2-(tert-butoxycarbonyl-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetylamino]-hexanoic acid methyl ester	194996-54-8	C₂₇H₄₂N₄O₈	550.652
——	Bis-[({[2-(2,5-dimethoxy-phenyl)-ethylcarbamoyl]-methyl}-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-carbamic acid tert-butyl ester	211745-49-2	C₅₅H₇₃N₇O₁₄	1056.22
——	[2-(1,4-Dioxa-8-aza-spiro[4.5]dec-8-yl)-2-oxo-ethyl]-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	211745-35-6	C₂₅H₃₇N₃O₇	491.585
——	Bis-[([2-(1,4-dioxa-8-aza-spiro[4.5]dec-8-yl)-2-oxo-ethyl]-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-carbamic acid tert-butyl ester	211745-76-5	C₄₉H₆₉N₇O₁₄	980.125
——	{[2-(4-Methoxy-phenyl)-ethylcarbamoyl]-methyl}-[(3,4,5-trimethoxy-benzylcarbamoyl)-methyl]-carbamic acid tert-butyl ester	194996-24-2	C₂₈H₃₉N₃O₈	545.633
——	N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)-N''-(5-((benzyloxycarbonyl)amino)-5-(methoxycarbonyl)pentyl)iminodiacetic acid diamide	194996-60-6	C₃₃H₄₆N₄O₉	642.75
——	N,N'-bis(N-(2-(4-methoxyphenyl)ethyl)carboxamidomethyl)-N,N'-bis(N-(3,4,5-trimethoxybenzyl)carboxamidomethyl)-N''-((tert-butoxy)carbonyl)iminodiacetic acid diamide	211745-52-7	C₅₅H₇₃N₇O₁₆	1088.22
——	[(3-Fluoro-5-trifluoromethyl-benzylcarbamoyl)-methyl]-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamic acid tert-butyl ester	194996-30-0	C₂₆H₃₁F₄N₃O₅	541.543
——	dimethyl (2S,24S)-2,24-bis(((benzyloxy)carbonyl)amino)-13-(tert-butoxycarbonyl)-10,16-bis(2-((4-methoxyphenethyl)amino)-2-oxoethyl)-8,11,15,18-tetraoxo-7,10,13,16,19-pentaazapentacosanedioate	211745-47-0	C₆₅H₈₇N₉O₁₈	1282.46
——	Bis-[([(3-fluoro-5-trifluoromethyl-benzylcarbamoyl)-methyl]-{[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-carbamoyl)-methyl]-carbamic acid tert-butyl ester	211745-67-4	C₅₁H₅₇F₈N₇O₁₀	1080.04
——	N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)-N''-(3-(2,6-dimethoxybenzoyl)aminopropyl)iminodiacetic acid diamide	194996-48-0	C₃₀H₄₂N₄O₈	586.685
——	N,N-Bis-(2-methoxy-ethyl)-2-({[2-(4-methoxy-phenyl)-ethylcarbamoyl]-methyl}-amino)-acetamide	215161-27-6	C₁₉H₃₁N₃O₅	381.472

反应信息

作为反应物：

描述：

N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)iminodiacetic acid monoamide 在盐酸、 benzotriazol-1-yloxyl-tris-(pyrrolidino)-phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺作用下，以 1,4-二氧六环、 N,N-二甲基甲酰胺为溶剂，反应 4.0h，生成

参考文献：

名称：

溶液相组合合成：通过烯烃易位反应的多样性收敛倍增

摘要：

详细介绍了在制备混合物库中，用ω-烯烃官能化的亚氨基二乙酸二酰胺的溶液相合成及其通过烯烃复分解反应的二聚作用。仅由N -BOC-亚氨基二乙酸酐（1），15种胺和4种ω-烯基羧酸说明了可以通过少量单体结构单元的会聚与发散组合实现的多样性，这些单体提供了通常与线性文库合成（包括肽，寡核苷酸和顺序模板功能化。与适合于固相合成技术的此类库的发散合成不同，会聚合成特别适合于溶液相合成，并且由于固相技术通常会在互斥的相中被固相技术排除。

DOI：

10.1016/s0040-4020(98)00128-8
作为产物：

描述：

N-BOC-亚氨基二乙酸在盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺作用下，以 N,N-二甲基甲酰胺为溶剂，反应 21.0h，生成 N-((tert-butyloxy)carbonyl)-N'-(2-(4-methoxyphenyl)ethyl)iminodiacetic acid monoamide

参考文献：

名称：

溶液相组合合成：通过烯烃易位反应的多样性收敛倍增

摘要：

详细介绍了在制备混合物库中，用ω-烯烃官能化的亚氨基二乙酸二酰胺的溶液相合成及其通过烯烃复分解反应的二聚作用。仅由N -BOC-亚氨基二乙酸酐（1），15种胺和4种ω-烯基羧酸说明了可以通过少量单体结构单元的会聚与发散组合实现的多样性，这些单体提供了通常与线性文库合成（包括肽，寡核苷酸和顺序模板功能化。与适合于固相合成技术的此类库的发散合成不同，会聚合成特别适合于溶液相合成，并且由于固相技术通常会在互斥的相中被固相技术排除。

DOI：

10.1016/s0040-4020(98)00128-8

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文献信息

Higher order iminodiacetic acid libraries for probing protein–protein interactions

作者：Dale L. Boger、Joel Goldberg、Weiqin Jiang、Wenying Chai、Pierre Ducray、Jae Kyoo Lee、Rachel S. Ozer、Carl-Magnus Andersson

DOI：10.1016/s0968-0896(98)00128-x

日期：1998.8

Full details of the preparation of iminodiacetic acid diamide dimer (2040 compounds), trimer (560 compounds), and tetramer (1596 compounds) libraries by multistep convergent solution-phase synthesis for studying protein-protein interactions are provided. The libraries were assembled in a format providing small 8-10 compound mixtures and the deconvolution of many of the small mixtures to identify screening leads by resynthesis of the individual components have been conducted for 320 of the individual compounds to date. A representative example of the subsequent exploration of the structure-activity relationships for an identified receptor binding antagonist (200 additional individual compounds) and steps taken for potential elaboration to a receptor dimerization agonist are defined with preparation of representative linked dimers (70 compounds). (C) 1998 Elsevier Science Ltd. All rights reserved.
Generation of targeted C2-symmetrical compound libraries by solution-phase combinatorial chemistry

作者：Dale L. Boger、Rachel S. Ozer、Carl-Magnus Andersson

DOI：10.1016/s0960-894x(97)00330-2

日期：1997.7

An approach to the preparation of C-2-symmetrical chemical libraries for use in protein and receptor homodimerization studies by solution-phase methods which permits the multi-milligram synthesis of each member is described. (C) 1997 Elsevier Science Ltd.
Higher order iminodiacetic acid libraries for probing protein-protein interactions

作者：Dale L. Boger、Pierre Ducray、Wenying Chai、Weiqin Jiang、Joel Goldberg

DOI：10.1016/s0960-894x(98)00423-5

日期：1998.9

Higher order iminodiacetic acid diamide trimer (560 compounds) and tetramer libraries (1260 compounds) are described and were assembled in a convergent multistep solution-phase synthesis for use in studying protein-protein interactions. (C) 1998 Elsevier Science Ltd. All rights reserved.
Solution-phase combinatorial synthesis via the olefin metathesis reaction

作者：Dale L. Boger、Wenying Chai、Rachel S. Ozer、Carl-Magnus Andersson

DOI：10.1016/s0960-894x(97)00043-7

日期：1997.2

The preparation of C-2-symmetric and unsymmetric chemical libraries by solution-phase techniques including the use of the olefin metathesis reaction to join and combinatorially randomize the length of a linking tether is detailed. (C) 1997, Elsevier Science Ltd.