Metabolomics Structure Database

MW REGNO: 37286
Common Name:N-Acetyl-L-phenylalanine
Systematic Name:(2S)-2-acetamido-3-phenylpropanoic acid
RefMet Name:N-Acetylphenylalanine
Synonyms: [PubChem Synonyms]
Exact Mass:
207.0895 (neutral)    Calculate m/z:
ClassyFire superclass:Organic acids and derivatives [C0000264]
ClassyFire class:Carboxylic acids and derivatives [C0000265]
ClassyFire subclass:Amino acids, peptides, and analogues [C0000013]
ClassyFire direct parent:Phenylalanine and derivatives [C0004321]
Massbank MS spectra:View MS spectra
NP-MRD NMR spectra:View NMR spectra
Studies:Available studies (via RefMet name)

Select appropriate tab below to view additional details:

External database links:

PubChem CID:74839
CHEBI ID:16259
KEGG ID:C03519
Chemspider ID:67404
NP-MRD ID(NMR):NP0001493
Plant Metabolite Hub(Pmhub):MS000000276

Calculated physicochemical properties (?):

Heavy Atoms: 15  
Rings: 1  
Aromatic Rings: 1  
Rotatable Bonds: 4  
van der Waals Molecular volume: 199.77 Å3 molecule-1  
Toplogical Polar Sufrace Area: 66.40 Å2 molecule-1  
Hydrogen Bond Donors: 2  
Hydrogen Bond Acceptors: 3  
logP: 1.10  
Molar Refractivity: 55.90  
Fraction sp3 Carbons: 0.27  
sp3 Carbons: 3  


LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y