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Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

N-(2-furoyl)glycine Methyl Ester

N-(2-furoyl)glycine Methyl Ester bmse000723 - Data

N-(2-furoyl)glycine Methyl Ester synonyms

Glycine, N-2-furoyl-, methyl ester; N-(2-Furoyl)glycine methyl ester; Glycine, N-(2-furanylcarbonyl)-, methyl ester

Wikipedia:

Graphical representations:

N-(2-furoyl)glycine methyl ester image

View large 3D structure

Molecular Formula: C8 H9 N O4

Natural Isotopic Abundance Mass: 183.16136

Mono-Isotopic Molecular Masses:

  • C12N14: 183.0531577825
  • C13N14: 191.0799964849
  • C12N15: 184.0501926757
  • C13N15: 192.0770313781

InChI String: InChI=1S/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)

canonical and isomeric SMILES: COC(=O)CNC(=O)C1=CC=CO1

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME
methyl 2-(furan-2-carbonylamino)acetate

PUBCHEM iupac TRADITIONAL NAME
2-(2-furoylamino)acetic acid methyl ester

PUBCHEM iupac CAS NAME
2-[[2-furyl(oxo)methyl]amino]acetic acid methyl ester

PUBCHEM iupac SYSTEMATIC NAME
methyl 2-(furan-2-ylcarbonylamino)ethanoate

PubChem Substance (SID):   111677855   24865491   10506750
PubChem Compound (CID):   518748
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 407860_ALDRICH   ZINC ZINC00155095   NIST Chemistry WebBook 1194996627   MDL MFCD00192187   CAS 13290-00-1

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, https://www.nature.com/articles/sdata201773