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)-DL-aspartic Acid

N_3_Indolylacety_DL_aspartic_acid synonyms

Aspartic acid, N-(3-indolylacetyl)-


Graphical representations:


View large 3D structure

Molecular Formula: C14H14N2O5

Natural Isotopic Abundance Mass: 290.27136

Mono-Isotopic Molecular Masses:

  • C12N14: 290.0902715703
  • C13N14: 304.1372392995
  • C12N15: 292.0843413567
  • C13N15: 306.1313090859

InChI string: InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/t11-/m1/s1

PubChem Compound (CID): 4656408
CAS Registry number: 32449-99-3
MMCD: cq_10439
MDL number: MFCD00050396
Sigma-Aldrich: 345938_ALDRICH
ChemBank: Oprea1_750352

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,