Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Graphical representations:


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Molecular Formula: C7H12N2O4

Natural Isotopic Abundance Mass: 188.1811800000

Mono-Isotopic Molecular Masses:

  • C12N14: 188.079706884
  • C13N14: 195.103190749
  • C12N15: 190.07377667
  • C13N15: 195.103190749

InChI string: InChI=1/C7H12N2O4/c1-4(10)9-5(7(12)13)2-3-6(8)11/h5H,2-3H2,1H3,(H2,8,11)(H,9,10)(H,12,13)/f/h9,12H,8H2

IUPAC: 2-acetamido-4-carbamoyl-butanoic acid

PubChem Compound (CID): 25561
CAS Registry number: 2490-97-3 30703-24-3 7577-60-8
NSC: 186896
EINECS: 219-647-7

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,