N-(tert-ブトキシカルボニル)-D-ロイシン水和物

tert-Butoxycarbonyl-D-leucine

HCID 637604CAS 16937-99-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O
InChIKey: MDXGYYOJGPFFJL-MRVPVSSYSA-N
分子式: C11H21NO4
平均分子量: 231.29 g/mol
単同位体質量: 231.14705815

名称と識別子

優先名称: tert-Butoxycarbonyl-D-leucine
IUPAC: (2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
現地名: N-(tert-ブトキシカルボニル)-D-ロイシン水和物
英語名: BOC-D-Leucine monohydrate
分子式: C11H21NO4
分子量: 231.29

名称と別名

16937-99-8(2R)-2-{[(Tert-Butoxy)Carbonyl]Amino}-4-Methylpentanoic Acidtert-Butoxycarbonyl-D-leucineDTXSID501308165(2R)-2-(((tert-butoxy)carbonyl)amino)-4-methylpentanoic acidRefChem:891500DTXCID401738080834-861-6Boc-D-Leu-OHBoc-D-leucineN-Boc-D-leucineN-(tert-Butoxycarbonyl)-D-leucine

名称をさらに表示

N-(tert-ブトキシカルボニル)-D-ロイシン水和物BOC-D-ロイシン一水和物BOC‐D‐ロイシン一水和物BOC-D-LEU-OH一水和物BOC-D-ロイシン MONOHYDRATEBOC-D-LEUN-(tert-Butoxycarbonyl)-D-leucine HydrateBOC-D-LeuClneBOC-D-LEU-OH2OBOC-D-LEUCINE-OHN-T-BOC-D-LEUCINE

(tert-Butoxycarbonyl)-D-leucineD-LEUCINE, N-[(1,1-DIMETHYLETHOXY)CARBONYL]-(2R)-2-(tert-Butoxycarbonylamino)-4-methyl-pentanoic acidMFCD00038294(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acidM03296(R)-2-(tert-butoxycarbonylamino)-4-methylpentanoic acid(R)-2-((tert-Butoxycarbonyl)amino)-4-methylpentanoic acid

データベース識別子

CAS: 16937-99-8
PubChem CID: 637604
DTXSID: DTXSID501308165
ChEMBL: CHEMBL1222066
EC Number: 834-861-6
Nikkaji: J724.101A

物性

構造計算による物性

XLogP: 2.2
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: 16
形式電荷: 0
複雑度: 255

物理化学的性質

融点: 85 · 85-87 °C(lit.)
沸点: 356 · 356.0±25.0 °C(Predicted)
比重(密度): 1.061 · 1.061±0.06 g/cm3(Predicted)
屈折率: 25 ° · 25 ° (C=2, AcOH)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: 酢酸（微量）、DMSO（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 4.02 · 4.02±0.21(Predicted)
色: 白い
BRN: 2331060 · 2331060
主な用途: ペプチド合成
InChI: InChI=1S/C11H21NO4/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m1/s1
InChIKey: MDXGYYOJGPFFJL-MRVPVSSYSA-N
SMILES: C(O)(=O)[C@@H](CC(C)C)NC(OC(C)(C)C)=O
CAS データベース: 16937 · 16937-99-8(CAS DataBase Reference)

化学的性質

化学的特性White crystalline

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: 29241990
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用N-Boc-D-leucine is an N-Boc-protected form of D-Leucine (L330150). D-Leucine is an unnatural isomer of L-Leucine (L330110) that acts as an auto-inhibitor of lactic streptococci in culture. D-Leucine causes analgesia in humans and also exhibits inhibitory activity in bacterial cell cultures.