BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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N-(3-indolylacetyl)-L-alanine

Graphical representations:

N-(3-indolylacetyl)-L-alanine image

Molecular Formula: C13 H14 N2 O3

Natural Isotopic Abundance Mass: 246.26186

Mono-Isotopic Molecular Masses:

  • C12N14: 246.1004423261
  • C13N14: 259.1440552175
  • C12N15: 248.0945121125
  • C13N15: 261.1381250039

InCHi String:

canonical SMILES: CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21

isomeric SMILES: C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propanoic acid

PUBCHEM iupac TRADITIONAL NAME
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propionic acid

PUBCHEM iupac CAS NAME
(2S)-2-[[2-(1H-indol-3-yl)-1-oxoethyl]amino]propanoic acid

PUBCHEM iupac SYSTEMATIC NAME
(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]propanoic acid

PubChem Substance (SID):   111677825   841896   43765931
PubChem Compound (CID):   644225
KEGG: Compound ID   n/a
CAS Registry IDs:   57105-39-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 345911_ALDRICH   ChemSpider 559246   BIND 2055   MMCD cq_10423   MDL MFCD00050395

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.