2-{[(Tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid

HCID 433635CAS 13726-85-7

基本情報

標準SMILES: CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)O
InChIKey: VVNYDCGZZSTUBC-UHFFFAOYSA-N
分子式: C10H18N2O5
平均分子量: 246.26 g/mol
単同位体質量: 246.12157168

名称と識別子

優先名称: 2-{[(Tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid
IUPAC: 5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
英語名: N2-[(1,1-Dimethylethoxy)carbonyl]-DL-glutamine
分子式: C10H18N2O5
分子量: 246.26

名称と別名

85535-45-12-{[(tert-butoxy)carbonyl]amino}-4-carbamoylbutanoic acid2-(((tert-butoxy)carbonyl)amino)-4-carbamoylbutanoic acid2-[[(tert-Butoxy)carbonyl]amino]-4-carbamoylbutanoic acidRefChem:447157986-305-85-Amino-2-((tert-butoxycarbonyl)amino)-5-oxopentanoic acidNalpha-(tert-Butoxycarbonyl)-L-glutamineNSC-334370N.alpha.-tert-Butoxycarbonyl-L-glutamineNSC334370L3MK4EC9MJ

名称をさらに表示

LelidomideImpurity265-Amino-2-((tert-butoxycarbonyl)2-Boc-amino-4-carbamoylbutanoic acidN2-[(1,1-Dimethylethoxy)carbonyl]-DL-glutamine(S)-5-amino-2-(tert-butoxycarbonyl)-5-oxopentanoic acid

GLUTAMINE, N2-[(1,1-DIMETHYLETHOXY)CARBONYL]-(tert-Butoxycarbonyl)glutamineSCHEMBL1001711(tert-Butoxycarbonyl)-DL-glutamineN-tert-Butoxycarbonyl-DL-glutamine5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acidMFCD00996048N~2~-(tert-butoxycarbonyl)glutamine

データベース識別子

CAS: 13726-85-7、85535-45-1
PubChem CID: 433635
UNII: L3MK4EC9MJ
EC Number: 986-305-8
Nikkaji: J2.090.781I

物性

構造計算による物性

XLogP: -0.2
極性表面積: 119 Å²
水素結合供与体数: 3
水素結合受容体数: 5
回転可能結合数: 7
重原子数: 17
形式電荷: 0
複雑度: 308

物理化学的性質

沸点: 509.1 · 509.1±45.0 °C(Predicted)
比重(密度): 1.22 · 1.220±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 3.84 · 3.84±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.