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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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(2S)-2-(carbamoylamino)butanedioic acid; N-Carbamoyl-L-Aspartate; DL-Aspartic acid, N-(aminocarbonyl)-; N-(Aminocarbonyl)-DL-aspartic acid; carbamyl-L-aspartate; carbamoyl-aspartate; N-Carbamoyl-DL-aspartic acid; N-carbamoyl-L-aspartate; Ureidosuccinic acid; CARBAMYUL-L-ASPARTATE; carbamoyl-L-aspartate
Molecular Formula: C5 H8 N2 O5
Natural Isotopic Abundance Mass: 176.12742
Mono-Isotopic Molecular Masses:
InChI String: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m1/s1
canonical and isomeric SMILES: C(C(C(=O)O)NC(=O)N)C(=O)O
PUBCHEM iupac NAME
2-(carbamoylamino)butanedioic acid
PUBCHEM iupac TRADITIONAL NAME
2-ureidosuccinic acid
PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
2-ureidobutanedioic acid
PUBCHEM iupac SYSTEMATIC NAME
2-(aminocarbonylamino)butanedioic acid
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