N-[(9H-フルオレン-9-イルメトキシ)カルボニル]-N-メチル-L-バリン

(2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-methylbutanoic acid

HCID 978328CAS 84000-11-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: YCXXXPZNQXXRIG-IBGZPJMESA-N
分子式: C21H23NO4
平均分子量: 353.4 g/mol
単同位体質量: 353.16270822

名称と識別子

優先名称: (2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-methylbutanoic acid
IUPAC: (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoic acid
現地名: N-[(9H-フルオレン-9-イルメトキシ)カルボニル]-N-メチル-L-バリン
英語名: Fmoc-N-Me-Val-OH
分子式: C21H23NO4
分子量: 353.41

名称と別名

(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)-3-methylbutanoic acidN-[(9H-fluoren-9-ylmethoxy)carbonyl]-N-methyl-L-valine(2S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-methylbutanoic acidN-((9H-Fluoren-9-ylmethoxy)carbonyl)-N-methyl-L-valineRefChem:397879807-805-3Fmoc-N-Me-Val-OH84000-11-3Fmoc-N-methyl-L-valineFmoc-MeVal-OHMFCD00153395N-Fmoc-N-methyl-L-valine

名称をさらに表示

N-[(9H-フルオレン-9-イルメトキシ)カルボニル]-N-メチル-L-バリンN-Fmoc-N-メチル-L-バリンFMOC-NΑ-メチル-L-バリンFmoc-NaLFMOC-N-ALPHA-METHYL-L-VALINEFMOC-L-MEVAL-OHFMOC-N-ME-VALINEFMOC-N-ME-VAL 98.5+%

(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoic acid(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)-3-methylbutanoic acidN-(((9H-fluoren-9-yl)methoxy)carbonyl)-N-methyl-L-valineM03379AS-19173Fmoc-N-Me-L-Val-OHN-{[(9H-Fluoren-9-yl)methoxy]carbonyl}-N-methyl-L-valine(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methyl-butanoic acid

データベース識別子

CAS: 84000-11-3
PubChem CID: 978328
DTXSID: DTXSID30359654
EC Number: 807-805-3
Nikkaji: J1.753.291J

物性

構造計算による物性

XLogP: 4.2
極性表面積: 66.8 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 6
重原子数: 26
形式電荷: 0
複雑度: 498

物理化学的性質

融点: 187 · 187-190 °C
比旋光度: -68 · -68 º (c=1% in DMF)
沸点: 527.6 · 527.6±29.0 °C(Predicted)
比重(密度): 1.214 · 1.214±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
酸解離定数(Pka): 3.92 · 3.92±0.10(Predicted)
外見: 粉
色: 白い
水溶解度: 水およびジメチルホルムアミドにわずかに溶ける。
BRN: 4560212 · 4560212
主な用途: ペプチド合成
InChI: InChI=1S/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKey: YCXXXPZNQXXRIG-IBGZPJMESA-N
SMILES: C(O)(=O)[C@H](C(C)C)N(C(OCC1C2=C(C=CC=C2)C2=C1C=CC=C2)=O)C
CAS データベース: 84000 · 84000-11-3(CAS DataBase Reference)

化学的性質

化学的特性White to off-white powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

Warning

H315 (33.3%): 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 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 (33.3%)

安全データ

wgk: 3
hs_code: 2924297099
safety_code: 22-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

使用N-Fmoc-N-methyl-L-valine (Fmoc-N-Me-Val-OH) is used as enzyme substrates and reagents, culture media additives, dyes, stains and indicators. It is also involved in the preparation of N-methylated peptides.

一般的な説明Fmoc-N-Me-Val-OH is a modified peptide. It is provided as a white powder with a molecular formula of C21H23NO4 and a molecular weight of 353.41. This compound is indispensable in peptide and peptidomimetic synthesis applications within the pharmaceutical, biotechnology and chemical sectors.