(3R)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid

HCID 7009737CAS 331763-75-8

基本情報

標準SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)Cc1ccc(Br)cc1
InChIKey: GYXZKHKUVVKDHI-GFCCVEGCSA-N
分子式: C15H20BrNO4
平均分子量: 358.23 g/mol

名称と識別子

優先名称: (3R)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
IUPAC: (3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
英語名: Boc-(R)-3-amino-4-(4-bromo-phenyl)-butyric acid
分子式: C15H20BrNO4
分子量: 358.23

名称と別名

331763-75-8(3R)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid(3R)-4-(4-bromophenyl)-3-(((tert-butoxy)carbonyl)amino)butanoic acidRefChem:400969800-811-7(R)-4-(4-Bromophenyl)-3-((tert-butoxycarbonyl)amino)butanoic acidBoc-(R)-3-amino-4-(4-bromo-phenyl)-butyric acidMFCD01860917(3R)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid(R)-4-Bromo-b-(Boc-amino)benzenebutanoic acid(3R)-4-(4-Bromophenyl)-3-(tert-butoxycarbonylamino)butanoic acidSCHEMBL740135

名称をさらに表示

RARECHEM AK PT B064Boc-D-b-HoPhe(4-Br)-OHBOC-D-Β-HOPHE(4-BR)-OHBoc-D-β-HomoPhe(4-Br)-OHBOC-D-BETA-HOPHE(4-BR)-OHBOC-D-PHE(4-BR)-(C*CH2)OHBoc-(R)-beta-4-BromophenylalanineBoc-(R)-3-Amino-4-(4-bromo-phenyl)-buty

Boc-D-beta-HPhe(4-Br)-OHGYXZKHKUVVKDHI-GFCCVEGCSA-NBoc-4-bromo-D-beta-homophenylalanineAKOS025146597DS-7433SY255043CS-0094398EN300-816754

データベース識別子

CAS: 331763-75-8
PubChem CID: 7009737
EC Number: 800-811-7

物性

構造計算による物性

XLogP: 3.1
極性表面積: 75.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 7
重原子数: 21
形式電荷: 0
複雑度: 359

物理化学的性質

融点: 144 · 144-146℃
沸点: 491.9 · 491.9±40.0 °C(Predicted)
比重(密度): 1.37 · 1.370
貯蔵温度: Store at room temperature
酸解離定数(Pka): 4.4 · 4.40±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.