N-Acetyl-L-alanine

HCID 88064CAS 110294-55-8

기본 정보

표준 SMILES: CC(=O)N[C@@H](C)C(=O)O
InChIKey: KTHDTJVBEPMMGL-VKHMYHEASA-N
분자식: C5H9NO3
평균 분자량: 131.13 g/mol
단동위원소 질량: 131.05824315

개요

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.

이름 및 식별자

우선 이름: N-Acetyl-L-alanine
IUPAC: (2S)-2-acetamidopropanoic acid

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: -0.9
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionSolid

Collision Cross Section · 3건

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]+

안전 및 규제

GHS 분류

GHS Classification · 4건

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.