N-Acetyl-L-phenylalanine

HCID 74839CAS 2018-61-3

기본 정보

표준 SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
분자식: C11H13NO3
평균 분자량: 207.23 g/mol
단동위원소 질량: 207.08954328

개요

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.

이름 및 식별자

우선 이름: N-Acetyl-L-phenylalanine
IUPAC: (2S)-2-acetamido-3-phenylpropanoic acid

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 66.4 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 15
형식 전하: 0
복잡도: 234

실험 및 물리화학적 성질

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP · 2건

0.93

0.4

Melting Point171 - 173 °C

Physical DescriptionSolid

Collision Cross Section · 3건

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]+

안전 및 규제

GHS 분류

GHS Classification · 5건

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.