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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Phenylacetylglycine
Phenylacetylglycine synonyms
Phenylacetylglycine; N-Phenacetylglycine; Phenacetylglycine; N-(Phenylacetyl)glycine; Phenaceturic acid; N-Phenylacetylglycine; Glycine, N-(phenylacetyl)-
Molecular Formula: C10 H11 N O3
Natural Isotopic Abundance Mass: 193.19924
Mono-Isotopic Molecular Masses:
- C12N14: 179.0708192194
- C13N14: 189.1043675974
- C12N15: 194.0709281178
- C13N15: 204.1044764958
InChI String: InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Canonical and Isomeric SMILES: C1=CC=C(C=C1)CC(=O)NCC(=O)O
PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME
2-[(2-phenylacetyl)amino]acetic acid
PUBCHEM iupac CAS NAME
2-[(1-oxo-2-phenylethyl)amino]acetic acid
PUBCHEM iupac SYSTEMATIC NAME
2-(2-phenylethanoylamino)ethanoic acid
PubChem Compound (CID): 68144
KEGG: Compound ID C05598
CAS Registry IDs: 500-98-1
PDB Chemical Component n/a
Miscellaneous Databases and IDs: DTP/NCI 408424 NIST 211889612 MMCD cq_03140 MDL MFCD00021744
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