CAS 59269-54-4 (2S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acid (HCID 9899995)

基本情報

CAS: 59269-54-4
標準SMILES: CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: NSVNKQLSGGKNKB-LLVKDONJSA-N
分子式: C14H19NO4
平均分子量: 265.3 g/mol
単同位体質量: 265.13140809

名称と識別子

優先名称: (2S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acid
IUPAC: (2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acid
現地名: Z-L-T-ブチルグリシン
英語名: Cbz-L-tert-Leucine
分子式: C14H19NO4
分子量: 265.31

名称と別名

(2S)-2-{[(benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acid59269-54-4(2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-3,3-DIMETHYLBUTANOIC ACID(2S)-2-(((benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acid(2s)-2-{([benzyloxy)carbonyl]amino}-3,3-dimethylbutanoic acidRefChem:397951Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt (1:1)686-733-262965-10-0Cbz-L-tert-Leucine(S)-2-(((Benzyloxy)carbonyl)amino)-3,3-dimethylbutanoic acidN-Benzyloxycarbonyl-L-tert-leucine

名称をさらに表示

Z-L-T-ブチルグリシンCBZ-L-TERT-ロイシン(S)-2-(ベンジルオキシカルボニルアミノ)-3,3-ジメチルブタン酸(2S)-2-{[(ベンジルオキシ)カルボニル]アミノ}-3,3-ジメチルブタン酸Cbz-TleCbz-L-Tle-OHZ-(TBU)GLY-OHZ-L-TERT-LEUCINEZ-L-T-BUTYLGLYCINECBZL-L-TERT-LEUCINE

Cbz-Tle-OHMFCD00137411N-Benzyloxycarbonyl-tert-leucinen-cbz-l-tert-leucine(2S)-3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoic acidZ-Tle-OH(S)-2-(benzyloxycarbonylamino)-3,3-dimethylbutanoic acidZ-tert-Leu-OH

データベース識別子

CAS: 59269-54-4、62965-10-0
PubChem CID: 9899995
DTXSID: DTXSID201341702
ChEMBL: CHEMBL5306094
EC Number: 611-814-6、686-733-2
Nikkaji: J2.662.936E

物性

構造計算による物性

XLogP: 2.8
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: 6
重原子数: 19
形式電荷: 0
複雑度: 316

物理化学的性質

沸点: 436.4 · 436.4±38.0 °C(Predicted)
比重(密度): 1.16 · 1.160±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
溶解性: クロロホルム（少量）、メタノール（少量）
外見: 油
酸解離定数(Pka): 4.01 · 4.01±0.10(Predicted)
色: 淡い黄色から薄い黄色
CAS データベース: 62965 · 62965-10-0

化学的性質

化学的特性Pale Yellow Thick Oil

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 100% (36 of 36) of all reports.

Not Classified

Aggregated GHS information provided per 36 reports by companies from 1 notifications to the ECHA C&L Inventory.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 3 件

Chemical: Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt (1:1)

FRI - indicates a polymeric substance containing no free-radical initiator in its Inventory name but is considered to cover the designated polymer made with any free-radical initiator regardless of the amount used.

Poly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and Categories · 2 件

Acute Tox. 4 (100%)

Not Classified

安全データ

hs_code: 29225090
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing InformationPoly(oxy-1,2-ethanediyl), .alpha.-sulfo-.omega.-(dodecylphenoxy)-, sodium salt (1:1): ACTIVE

応用分野

用途有機合成原料。

使用Cbz-L-tert-Leucine is a leucine derivative used in the preparation of various pharmaceutical agents such as TRPV4 antagonists, HIV-1 protease inhibitors and serine protease inhibitors.