N-Acetyl-L-phenylalanine

HCID 74839CAS 2018-61-3

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Grundinformationen

Standard-SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: CBQJSKKFNMDLON-JTQLQIEISA-N
Summenformel: C11H13NO3
Durchschnittliche Molmasse: 207,23 g/mol
Monoisotopische Masse: 207,08954328

Überblick

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.

Namen und Bezeichner

Bevorzugter Name: N-Acetyl-L-phenylalanine
IUPAC: (2S)-2-acetamido-3-phenylpropanoic acid

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,6
Polarare Oberfläche (TPSA): 66,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 234

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

LogP · 2 Einträge

0.93

0.4

Melting Point171 - 173 °C

Physical DescriptionSolid

Collision Cross Section · 3 Einträge

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]+

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.