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:

N-Acetyl-L-alanine image

View large 3D structure

Molecular Formula: C5 H9 N O3

Natural Isotopic Abundance Mass: 131.1298600000

Mono-Isotopic Molecular Masses:

  • C12N14: 131.05824316
  • C13N14: 136.075017349
  • C12N15: 132.055278054
  • C13N15: 137.0720522426

InChI String: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1

isomeric and canonical SMILES: CC(C(=O)O)NC(=O)C

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic
2-acetamidopropanoic acid

PubChem Substance (SID):   85164983   150408
PubChem Compound (CID):   7345
KEGG: Compound ID   n/a
CAS Registry IDs:   97-69-8
PDB Chemical Component   AYA
Miscellaneous Databases and IDs:   EINECS 202-602-0   NSC 186892

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,