RefMet Compound Details

MW structure37415 (View MW Metabolite Database details)
RefMet nameN-Acetylalanine
Systematic name(2S)-2-acetamidopropanoic acid
SMILESCC(=O)N[C@@H](C)C(O)=O
Exact mass131.058244 (neutral)
Calculate m/z:   
View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
FormulaC5H9NO3View other entries in RefMet with this formula
InChIInChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
InChIKeyKTHDTJVBEPMMGL-VKHMYHEASA-NView other enantiomers/diastereomers of this metabolite in RefMet
Super ClassOrganic acids
Main ClassAmino acids and peptides
Sub ClassAmino acids
Pubchem CID88064
Annotation level1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)
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