N-Acetyl-L-phenylalanine

HCID 74839CAS 2018-61-3

基本情報

標準SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
分子式: C11H13NO3
平均分子量: 207.23 g/mol
単同位体質量: 207.08954328

概要

N-acetyl-L-phenylalanine is the N-acetyl derivative of L-phenylalanine. It has a role as a metabolite. It is a N-acetyl-L-amino acid, a N-acetylphenylalanine and a N-acyl-L-phenylalanine. It is a conjugate acid of a N-acetyl-L-phenylalaninate. It is an enantiomer of a N-acetyl-D-phenylalanine.

名称と識別子

優先名称: N-Acetyl-L-phenylalanine
IUPAC: (2S)-2-acetamido-3-phenylpropanoic acid

名称と別名

N-Acetyl-L-phenylalanine2018-61-3Acetyl-L-phenylalanineL-Phenylalanine, N-acetyl-N-AcetylphenylalanineL-N-Acetylphenylalanine(2S)-2-acetamido-3-phenylpropanoic acidacetylphenylalanineAlanine, N-acetyl-3-phenyl-, L-NP5BT39467CHEBI:16259DTXSID20883539

名称をさらに表示

NSC-45699CHEBI:21626RefChem:927006DTXCID901023062217-959-8(2S)-2-acetamido-3-phenylpropanoateAc-Phe-OH(S)-2-Acetamido-3-phenylpropanoic acid

データベース識別子

CAS: 2018-61-3、2901-75-9
PubChem CID: 74839
DTXSID: DTXSID20883539
ChEBI: CHEBI:16259
UNII: NP5BT39467
EC Number: 217-959-8
Nikkaji: J27.562J

物性

構造計算による物性

XLogP: 0.6
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: 4
重原子数: 15
形式電荷: 0
複雑度: 234

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP · 2 件

0.93

0.4

Melting Point171 - 173 °C

Physical DescriptionSolid

Collision Cross Section · 3 件

149.8 Å² [M+Na]+ [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

142.22 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

149.6 Å² [M+Na]+

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

H315 (50%): 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.