Alloisoleucine, DL-

HCID 99288CAS 1509-34-8

基本情報

標準SMILES: CC[C@@H](C)[C@H](N)C(=O)O
InChIKey: AGPKZVBTJJNPAG-UHNVWZDZSA-N
分子式: C6H13NO2
平均分子量: 131.17 g/mol
単同位体質量: 131.09462866

概要

L-alloisoleucine is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has a role as a human metabolite. It is an alloisoleucine and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-alloisoleucine. It is a tautomer of a L-alloisoleucine zwitterion.

名称と識別子

優先名称: Alloisoleucine, DL-
IUPAC: (2S,3R)-2-amino-3-methylpentanoic acid

名称と別名

DL-Allo-isoleucineAlloisoleucine, DL-05T3WT3PJ1DL-AlloisoleucineEINECS 221-464-2RefChem:554752L-Alloisoleucine1509-34-8L-allo-IsoleucineAlloisoleucine(2S,3R)-2-amino-3-methylpentanoic acidAllo-Isoleucine

名称をさらに表示

H-Allo-Ile-OHallo-L-IsoleucineAlloisoleucine, L-(3R)-LS-isoleucine3107-04-8L(+)-AlloisoleucineMFCD00066446L-Norvaline, 3-methyl-, threo-

データベース識別子

CAS: 1509-34-8、3107-04-8、443-79-8
PubChem CID: 99288
DTXSID: DTXSID501019679
ChEMBL: CHEMBL56053
ChEBI: CHEBI:43433
UNII: 05T3WT3PJ1、6RNR8XN7S2
EC Number: 207-139-8、216-142-3、221-464-2
Nikkaji: J1.239D

物性

構造計算による物性

XLogP: -1.7
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 103

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

LogP-1.70

Solubility34.4 mg/mL at 25 °C

Melting Point60 - 64 °C

Physical DescriptionSolid

Collision Cross Section · 2 件

134.45 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

133.4 Å² [M-H]-

安全と法規制

GHS分類

GHS Classification · 3 件

This chemical does not meet GHS hazard criteria for 100% (104 of 104) of all reports.

Not Classified

Aggregated GHS information provided per 104 reports by companies from 1 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory InformationChemical: DL-Alloisoleucine

Other Safety InformationIMAP assessments - DL-Alloisoleucine: Environment tier I assessment

Hazard Classes and CategoriesNot Classified

化学と産業

薬理情報

Cellular LocationsCytoplasm