Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38143
Common Name:	N-Phenylacetylphenylalanine
Systematic Name:	(2S)-3-phenyl-2-(2-phenylacetamido)propanoic acid
RefMet Name:	N-Phenylacetylphenylalanine
Synonyms:	[PubChem Synonyms]
Exact Mass:	283.1208 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C17H17NO3
InChIKey:	LIIPHJDKZNTNII-HNNXBMFYSA-N
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]
SMILES:	c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)Cc1ccccc1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	47579
CHEBI ID:	141030
HMDB ID:	HMDB0002372
Chemspider ID:	43287
EPA CompTox DB:	DTXCID60205332
Plant Metabolite Hub(Pmhub):	MS000243403

Calculated physicochemical properties (?):

Heavy Atoms:	21
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	6
van der Waals Molecular volume:	272.39 Å3 molecule-1
Toplogical Polar Sufrace Area:	66.40 Å2 molecule-1
Hydrogen Bond Donors:	2
Hydrogen Bond Acceptors:	3
logP:	2.33
Molar Refractivity:	80.37
Fraction sp3 Carbons:	0.18
sp3 Carbons:	3

References

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