N-叔丁氧羰基-2-(3-三氟甲基-苯基)-DL-甘氨酸

2-{[(Tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid

HCID 22309176CAS 146621-92-3

子结构检索查找相似结构

基本信息

标准SMILES: CC(C)(C)OC(=O)NC(C(=O)O)c1cccc(C(F)(F)F)c1
InChIKey: NVMKZXKHKQKKFE-UHFFFAOYSA-N
分子式: C14H16F3NO4
平均分子量: 319.28 g/mol
单同位素质量: 319.10314265

名称与标识

首选名称: 2-{[(Tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid
IUPAC: 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
中文名: N-叔丁氧羰基-2-(3-三氟甲基-苯基)-DL-甘氨酸
英文名: N-BOC-2-(3-TRIFLUOROMETHYL-PHENYL)-DL-GLYCINE
分子式: C14H16F3NO4
分子量: 319.28

名称与别名

2-{[(tert-butoxy)carbonyl]amino}-2-[3-(trifluoromethyl)phenyl]acetic acid2-(((tert-butoxy)carbonyl)amino)-2-(3-(trifluoromethyl)phenyl)acetic acidRefChem:447041675-730-1146621-92-3N-Boc-2-(3-trifluoromethylphenyl)-DL-glycinen-boc-2-(3-trifluoromethyl-phenyl)-dl-glycine[(tert-butoxycarbonyl)amino][3-(trifluoromethyl)phenyl]acetic acidMFCD07388839N-Boc-2-[3-(trifluoromethyl)phenyl]-DL-glycine2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acidC14H16F3NO4

展开更多名称

N-BOC-3-三氟甲基-DL-苯甘氨酸N-叔丁氧羰基-2-(3-三氟甲基-苯基)-DL-甘氨酸2-((叔丁氧基羰基)氨基)-2-(3-(三氟甲基)苯基)乙酸Boc-2-(3-(TrifluoroMethyl)-phenyl)glycineBenzeneacetic acid, α-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid

Benzeneacetic acid, alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-3-(trifluoromethyl)-2-(tert-butoxycarbonylamino)-2-(3-(trifluoromethyl)phenyl)acetic acid2-((tert-Butoxycarbonyl)amino)-2-(3-(trifluoromethyl)phenyl)aceticacid2-(tert-butoxycarbonylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid2-((tert-Butoxycarbonyl)amino)-2-(3-(trifluoromethyl)phenyl)acetic acidSCHEMBL381877SCHEMBL30117107tert-Butoxycarbonylamino-(3-trif

数据库标识

CAS: 146621-92-3
PubChem CID: 22309176
DTXSID: DTXSID00624568
EC Number: 675-730-1

性质

结构计算性质

XLogP: 3.1
极性表面积: 75.6 Å²
氢键供体: 2
氢键受体: 7
可旋转键: 5
重原子: 22
形式电荷: 0
复杂度: 417

物理化学性质

沸点: 398.5 · 398.5±42.0 °C(Predicted)
密度: 1.297 · 1.297±0.06 g/cm3(Predicted)
储存条件: 2 · 2-8°C
酸度系数(pKa): 3.36 · 3.36±0.10(Predicted)
外观: white solid

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.