N-Acetyl-L-tryptophan

HCID 700653CAS 1218-34-4

基本情報

標準SMILES: CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N
分子式: C13H14N2O3
平均分子量: 246.26 g/mol
単同位体質量: 246.10044231

概要

N-acetyl-L-tryptophan is a N-acetyl-L-amino acid that is the N-acetyl derivative of L-tryptophan. It has a role as a metabolite. It is a N-acetyl-L-amino acid and a L-tryptophan derivative. It is a conjugate acid of a N-acetyl-L-tryptophanate. It is an enantiomer of a N-acetyl-D-tryptophan.

名称と識別子

優先名称: N-Acetyl-L-tryptophan
IUPAC: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid

名称と別名

N-Acetyl-L-tryptophan1218-34-4Acetyl-L-tryptophanL-Tryptophan, N-acetyl-(2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acidL-ACETYLTRYPTOPHANAcetyltryptophan, L-U9264T8OAECHEBI:74640DTXSID10883669NSC-90726RefChem:828886

名称をさらに表示

DTXCID801023176214-935-9Ac-Trp-OH(S)-N-AcetyltryptophanAcetyl-L-trpMFCD00065976TRYPTOPHAN, N-ACETYL-, L-(S)-2-Acetamido-3-(1H-indol-3-yl)propanoic acid

データベース識別子

CAS: 1218-34-4
PubChem CID: 700653
DTXSID: DTXSID10883669
ChEMBL: CHEMBL54170
ChEBI: CHEBI:74640
UNII: U9264T8OAE
EC Number: 214-935-9
Nikkaji: J61.737G

物性

構造計算による物性

XLogP: 1.1
極性表面積: 82.2 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 18
形式電荷: 0
複雑度: 332

実験および物理化学的性質

LogP0.57

Melting Point189.5 °C

Physical DescriptionSolid

Collision Cross Section152.3 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

安全と法規制

GHS分類

GHS Classification · 4 件

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.