N-Acetyl-L-alanine

HCID 88064CAS 110294-55-8

基本情報

標準SMILES: CC(=O)N[C@@H](C)C(=O)O
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
分子式: C5H9NO3
平均分子量: 131.13 g/mol
単同位体質量: 131.05824315

概要

N-acetyl-L-alanine is an N-acetyl-L-amino acid that is L-alanine in which one of the hydrogens attached to the nitrogen is replaced by an acetyl group. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is a N-acetyl-L-amino acid and a L-alanine derivative. It is a conjugate acid of a N-acetyl-L-alaninate.

名称と識別子

優先名称: N-Acetyl-L-alanine
IUPAC: (2S)-2-acetamidopropanoic acid

名称と別名

N-Acetyl-L-alanine97-69-8Ac-Ala-OHN-ACETYLALANINE(2S)-2-acetamidopropanoic acidN-Acetyl-S-alanineL-N-AcetylalanineL-Alanine, N-acetyl-Alanine, N-acetyl-, L-s-(-)-n-acetylalanineN-Acetyl-L-alpha-alanine(S)-2-(acetylamino)propanoic acid

名称をさらに表示

26C4VY6Z0MDTXSID50861704CHEBI:40992NSC-186892RefChem:162616DTXCID201333814202-602-0acetyl-l-alanine

データベース識別子

CAS: 110294-55-8、97-69-8
PubChem CID: 88064
DTXSID: DTXSID50861704
ChEMBL: CHEMBL1231115
ChEBI: CHEBI:40992
UNII: 26C4VY6Z0M
EC Number: 202-602-0
Nikkaji: J125.807I

物性

構造計算による物性

XLogP: -0.9
極性表面積: 66.4 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: 2
重原子数: 9
形式電荷: 0
複雑度: 132

実験および物理化学的性質

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionSolid

Collision Cross Section · 3 件

138.07 Å² [M+Na]+ [CCS Type: DT; Method: stepped-field]

134.7 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

134.7 Å² [M+Na]+

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): 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.