Ketcher 10121717452D 1   1.00000     0.00000     0

  7  6  0     0  0            999 V2000
    8.2816   -4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274   -4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -3.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -4.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -4.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441   -4.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  6  2  1  0     0  0
  6  5  1  0     0  0
  7  5  1  0     0  0
M  END
> <ID>
CHEBI:138669

> <NAME>
N-methyl-beta-alanine

> <DEFINITION>
A β-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group.

> <STAR>
3

> <SYNONYM>
3-methylaminopropionic acid; 3-methylaminopropanoic acid; 3-(methylamino)propionic acid; 3-(methylamino)propanoic acid

> <IUPAC_NAME>
N-methyl-beta-alanine

> <FORMULA>
C4H9NO2

> <MASS>
103.120

> <MONOISOTOPIC_MASS>
103.06333

> <CHARGE>
0

> <SMILES>
C(CCNC)(=O)O

> <INCHI>
InChI=1S/C4H9NO2/c1-5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)

> <INCHIKEY>
VDIPNVCWMXZNFY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
2679-14-3

> <REAXYS_REGISTRY_NUMBER>
773862

> <CHEMIDPLUS>
2679-14-3

> <METACYC_ACCESSION>
CPD-6141

> <PUBMED_CITATION>
16591973

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