CAS 62965-35-9 (S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid (HCID 2734668)

概要

N-Boc-L-tert-leucine is a leucine derivative.

名称と識別子

優先名称: (S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
IUPAC: (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
現地名: N-(tert-ブトキシカルボニル)-L-tert-ロイシン
英語名: N-Boc-L-tert-Leucine
分子式: C11H21NO4
分子量: 231.29

名称と別名

N-Boc-L-tert-Leucine(S)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acidn-tert-butoxycarbonyl-l-tert-leucineL-Valine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-EC 613-118-8L-Valine, N-((1,1-dimethylethoxy)carbonyl)-3-methyl-RefChem:407855613-118-862965-35-9Boc-Tle-OHBoc-L-tert-leucine(s)-n-(tert-butoxycarbonyl)-tert-leucine

名称をさらに表示

N-BOC-L-TERT-ロイシンN-(tert-ブトキシカルボニル)-L-tert-ロイシン(S)-2-(Boc-アミノ)-3,3-ジメチル酪酸(S)-2-(tert-ブトキシカルボニルアミノ)-3,3-ジメチル酪酸N‐BOC‐L‐TERT‐ロイシンBOC-L-Α-T-ブチルグリシンN-Boc-L-tert-ロイシン, 98%BOC-TLEBOC-L-TLE-OHN-Boc-L-tert-leucine,99%e.e.N-(METHOXYCARBONYL)-L-TERT-LEUCINEBoc-Tle-OH-d9BOC-TBU-GLY-OH

MFCD00065574N-(tert-Butoxycarbonyl)-L-tert-leucineValine, N-[(1,1-dimethylethoxy)carbonyl]-3-methyl-(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acidSCHEMBL57432(2S)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acidBoc-L-alpha-t-butylglycineAKOS010366207

データベース識別子

CAS: 62965-35-9
PubChem CID: 2734668
ChEMBL: CHEMBL5305116
ChEBI: CHEBI:231585
EC Number: 613-118-8
Nikkaji: J795.977J

物性

構造計算による物性

XLogP: 2.3
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: 5
重原子数: 16
形式電荷: 0
複雑度: 273

物理化学的性質

融点: 118 · 118-121 °C
比旋光度: -4.2 · -4.2 º (c=1% in glacial acetic acid)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: DMSO（微量）、酢酸エチル（微量）、メタノール（微量）
外見: 結晶性粉末
色: 白色～やや黄色
BRN: 1962763 · 1962763
主な用途: ペプチド合成
InChI: InChI=1/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/s3
InChIKey: LRFZIPCTFBPFLX-SSDOTTSWSA-N
SMILES: [C@@H](C(=O)O)(C(C)(C)C)NC(=O)OC(C)(C)C |&1:0,r|
CAS データベース: 62965 · 62965-35-9(CAS DataBase Reference)

化学的性質

化学的特性White crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 11-03-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/7004

N-Boc -L-tert-leucine: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk: 3
hs_code: 2924 19 00
safety_code: 24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

説明N-Boc-L-tert-Leucine is a white to slightly yellow crystalline powder. The carboxyl group in its structure can be condensed with alcohol compounds under the catalysis of acid or base to obtain the corresponding ester derivatives. This substance can be used for the synthesis of amino acid drugs due to the various chemical transformation properties of its amine and carboxyl groups. The Boc protective group is able to protect the amino group of the amino acid from non-specific reactions with other reactants. This compound is a derivative of L-tert-Leucine, which is a non-polar amino acid. Its tert-butyl group exhibits significant hydrophobicity and steric hindrance, enabling effective control of molecular conformation in chemical reactions, leading to the formation of chiral compounds. As a crucial chiral intermediate, L-tert-leucine is widely employed in the synthesis of anti-cancer, anti-viral, and biological inhibitors. Additionally, L-tert-leucine serves as an essential additive in the food and cosmetic industry.