N-(tert-butoxycarbonyl)-L-aspartic acid

HCID 99718CAS 13726-67-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: KAJBMCZQVSQJDE-YFKPBYRVSA-N
分子式: C9H15NO6
平均分子量: 233.22 g/mol
単同位体質量: 233.0899372

概要

Nalpha-(tert-butoxycarbonyl)-l-aspartic acid is an aspartic acid derivative.

名称と識別子

優先名称: N-(tert-butoxycarbonyl)-L-aspartic acid
IUPAC: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid

名称と別名

13726-67-5N-(tert-Butoxycarbonyl)-L-aspartic acidEINECS 237-294-7DTXSID301286262NSC 186910N-tert-Butoxycarbonyl-L-aspartic acidRefChem:828685DTXCID301716934237-294-7Boc-Asp-OHBoc-L-aspartic acidN-Boc-L-aspartic Acid

名称をさらに表示

L-Aspartic acid, N-[(1,1-dimethylethoxy)carbonyl]-Boc-L-Asp-OH(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acidMFCD00037279N-Boc aspartic acid(TERT-BUTOXYCARBONYL)-L-ASPARTIC ACIDCHEBI:191068tert-butyloxycarbonyl-L-aspartic acid

データベース識別子

CAS: 13726-67-5
PubChem CID: 99718
DTXSID: DTXSID301286262
ChEMBL: CHEMBL17509
ChEBI: CHEBI:191068
EC Number: 237-294-7
Nikkaji: J278.016J

物性

構造計算による物性

XLogP: 0.1
極性表面積: 113 Å²
水素結合供与体数: 3
水素結合受容体数: 6
回転可能結合数: 6
重原子数: 16
形式電荷: 0
複雑度: 293

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

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.