CAS 51814-17-6 3-(Benzyloxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl ester (HCID 54758795)

基本情報

CAS: 51814-17-6
標準SMILES: CCOC(=O)CCN(CC(=O)OCC)C(=O)OCc1ccccc1
InChIKey: VEPJDXJBPAPOJL-UHFFFAOYSA-N
分子式: C17H23NO6
平均分子量: 337.4 g/mol
単同位体質量: 337.15253746

名称と識別子

優先名称: 3-(Benzyloxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl ester
IUPAC: ethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoate
現地名: N-(ベンジルオキシカルボニル)-N-[2-(エトキシカルボニル)エチル]グリシンエチル
英語名: Ethyl 3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoate
分子式: C17H23NO6
分子量: 337.37

名称と別名

3-(Benzyloxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl esterRefChem:494312692-219-951814-17-6Ethyl 3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoateethyl 3-{[(benzyloxy)carbonyl](2-ethoxy-2-oxoethyl)amino}propanoateethyl 3-[(2-ethoxy-2-oxoethyl)-phenylmethoxycarbonylamino]propanoateMFCD16620779Ethyl 3-[(N-benzyloxycarbonylethoxycarbonyl)methylamino]propanoateSCHEMBL3423094DTXSID80716536VEPJDXJBPAPOJL-UHFFFAOYSA-N

名称をさらに表示

N-(ベンジルオキシカルボニル)-N-[2-(エトキシカルボニル)エチル]グリシンエチルエチル 3-{[(ベンジルオキシ)カルボニル](2-エトキシ-2-オキソエチル)アミノ}プロパノアートBENZYL 2-(ETHOXYCARBONYL)ETHYL (ETHOXYCARBONYL)METHYLCARBAMATEβ-Alanine, N-(2-ethoxy-2-oxoethyl)-N-[(phenylmethoxy)carbonyl]-, ethyl ester3-[(N-benzyloxycarbonylethoxycarbonyl)methylamino]propanoic acid ethyl ester

AKOS015839328AS-5289F070449ethyl 3-[benzyloxycarbonyl-(2-ethoxy-2-oxo-ethyl)amino]propanoateEthyl3-(((benzyloxy)carbonyl)-(2-ethoxy-2-oxoethyl)amino)propanoateEthyl 3-[N-benzyloxycarbonyl-N-(ethoxycarbonyl methyl)amino]propionateEthyl N-[(benzyloxy)carbonyl]-N-(2-ethoxy-2-oxoethyl)-beta-alaninate

物性

構造計算による物性

XLogP: 2.1
極性表面積: 82.1 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 12
重原子数: 24
形式電荷: 0
複雑度: 406

物理化学的性質

沸点: 445.3 · 445.3±45.0 °C(Predicted)
比重(密度): 1.169 · 1.169±0.06 g/cm3(Predicted)
酸解離定数(Pka): -1.87 · -1.87±0.70(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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.