Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Methyl 4-aminobutyrate

Graphical representations:

Methyl 4-aminobutyrate image

View large 3D structure

Molecular Formula: C5 H11 N O2

Natural Isotopic Abundance Mass: 117.1463400000

Mono-Isotopic Molecular Masses:

  • C12N14: 117.078978603
  • C13N14: 122.095752792
  • C12N15: 118.076013496
  • C13N15: 123.0927876847

InChI String: InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

isomeric and canonical SMILES: COC(=O)CCCN

IUPAC: IUPAC cas: IUPAC openeye: IUPAC systematic
methyl 4-aminobutanoate

IUPAC traditional
4-aminobutanoic acid methyl ester

PubChem Substance (SID):   85165056   161621
PubChem Compound (CID):   18614
KEGG: Compound ID   n/a
CAS Registry IDs:   13031-60-2   3251-07-8
PDB Chemical Component   GVE
Miscellaneous Databases and IDs:   Beilstein Handbook Reference 3-04-00-01316

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,