2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acid

HCID 4436857

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 13734-31-1
標準SMILES: CC(C(=O)O)N(C)C(=O)OC(C)(C)C
InChIKey: VLHQXRIIQSTJCQ-UHFFFAOYSA-N
分子式: C9H17NO4
平均分子量: 203.24 g/mol
単同位体質量: 203.11575802

名称と識別子

優先名称: 2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acid
IUPAC: 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
英語名: Boc-N-Methyl-DL-alanine
分子式: C9H17NO4
分子量: 203.24

名称と別名

2-{[(tert-butoxy)carbonyl](methyl)amino}propanoic acidN-[(1,1-Dimethylethoxy)carbonyl]-N-methylalanineN-((1,1-Dimethylethoxy)carbonyl)-N-methylalanine2-(((Tert-butoxy)carbonyl)(methyl)amino)propanoic acidRefChem:447008832-947-813734-31-12-((tert-Butoxycarbonyl)(methyl)amino)propanoic acidN-Boc-N-methyl-DL-alanineBoc-N-methyl-DL-alanine2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic AcidMFCD00153297

名称をさらに表示

Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-

Boc-Nalpha-methyl-L-alanineN-(tert-butoxycarbonyl)-N-methylalanine2-[(TERT-BUTOXYCARBONYL)(METHYL)AMINO]PROPANOIC ACIDVLHQXRIIQSTJCQ-UHFFFAOYSA-NN-[(1,1-dimethylethoxy)carbonyl]-N-methyl-alanine; N-carboxy-N-methyl-DL-alanine N-tert-Butyl Ester; 2-[(tert-Butoxycarbonyl)(methyl)amino]propanoic Acid; N-tert-Butoxycarbonyl-N-methyl-DL-alanineboc-methyl-dl-alanineDL-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-N-methyl-Boc-N-methyl-D,L-alanine

データベース識別子

CAS: 13734-31-1
PubChem CID: 4436857
DTXSID: DTXSID001237961
EC Number: 832-947-8

物性

構造計算による物性

XLogP: 1.1
極性表面積: 66.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 231

物理化学的性質

沸点: 296.3 · 296.3±19.0 °C(Predicted)
比重(密度): 1.111 · 1.111±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 4.03 · 4.03±0.10(Predicted)
外見: Solid
色: White to off-white

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.