N-(tert-ブトキシカルボニル)-L-グルタミン酸1-tert-ブチル

(4S)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid

HCID 6993444

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 24277-39-2
標準SMILES: CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C
InChIKey: YMOYURYWGUWMFM-VIFPVBQESA-N
分子式: C14H25NO6
平均分子量: 303.35 g/mol
単同位体質量: 303.16818752

名称と識別子

優先名称: (4S)-5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC: (4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
現地名: N-(tert-ブトキシカルボニル)-L-グルタミン酸1-tert-ブチル
英語名: Boc-L-glutamic acid 1-tert-butyl ester
分子式: C14H25NO6
分子量: 303.35

名称と別名

N-(tert-Butoxycarbonyl)-L-glutamic Acid 1-tert-Butyl Ester(4S)-5-(TERT-BUTOXY)-4-{[(TERT-BUTOXY)CARBONYL]AMINO}-5-OXOPENTANOIC ACID(4S)-5-(tert-butoxy)-4-(((tert-butoxy)carbonyl)amino)-5-oxopentanoic acid(4S)-5-(tert-butoxy)-4-[[(tert-butoxy)carbonyl]amino]-5-oxopentanoic acidRefChem:403443844-308-0Boc-Glu-OtBu24277-39-2Boc-L-glutamic acid 1-tert-butyl esterMFCD00038273(S)-5-(tert-butoxy)-4-((tert-butoxycarbonyl)amino)-5-oxopentanoic acidN-BOC-glutamic acid tert-butyl ester

名称をさらに表示

N-(tert-ブトキシカルボニル)-L-グルタミン酸1-tert-ブチルN-Boc-L-グルタミン酸1-tert-ブチルBOC‐GLU‐OTBUN-BOC-L-グルタミン酸1-TERT-ブチルエステルN-Boc-L-グルタミン酸1-tert-ブチルエステル, 99%BOC-L-BOC-L-GLU-OTBUu-OtBuEOS-61895BOC-GLU-OBUTBoc-Glu-OtBu,>98%BOC-GLUTAMIC ACID-OTBUBOC-GLU-OTBU (24277-39-2)

N-Boc-L-glutamic acid 1-tert-butyl ester1-tert-Butyl N-Boc-L-glutamateDTXSID50426357(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acidCS-W007354HY-W007354N-Boc-L-glutamic Acid tert-Butyl EsterB4534

データベース識別子

CAS: 24277-39-2
PubChem CID: 6993444
DTXSID: DTXSID50426357
EC Number: 844-308-0
Nikkaji: J923.979K

物性

構造計算による物性

XLogP: 1.7
極性表面積: 102 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 9
重原子数: 21
形式電荷: 0
複雑度: 391

物理化学的性質

融点: 111 to · 111.0 to 115.0 °C
沸点: 449.8 · 449.8±40.0 °C(Predicted)
比重(密度): 1.121 · 1.121±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: ジメチルホルムアミドに可溶。
外見: powder to crystaline
酸解離定数(Pka): 4.48 · 4.48±0.10(Predicted)
色: White to Almost white
BRN: 3653769 · 3653769
主な用途: ペプチド合成
InChI: InChI=1S/C14H25NO6/c1-13(2,3)20-11(18)9(7-8-10(16)17)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,17)/t9-/m0/s1
InChIKey: YMOYURYWGUWMFM-VIFPVBQESA-N
SMILES: C(OC(C)(C)C)(=O)[C@H](CCC(O)=O)NC(OC(C)(C)C)=O
CAS データベース: 24277 · 24277-39-2(CAS DataBase Reference)

化学的性質

化学的特性White powder crystal

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

安全データ

wgk: 3
hs_code: 2924 19 00
risk_code: 22/22-36/37/38
safety_code: 4-7-28-35-44
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Boc-Glu-OtBu is an N-terminal protected amino acid used in solid-phase peptide synthesis (SPPS) to make unique peptides containing glutamate tert-butyl ester residues.