45698 <common-name>(2S)-5-amino-2-[(aminoacetyl)amino]-5-oxopentanoic acid</common-name> <description nil="true"/> <cas>13115-71-4</cas> <pubchem-id>123913</pubchem-id> <chemical-formula>C7H13N3O4</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-06-03T12:24:17Z</created-at> <updated-at type="dateTime">2026-05-14T19:54:15Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB15990</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>[H][C@@](CCC(O)=N)(N=C(O)CN)C(O)=O</moldb-smiles> <moldb-formula>C7H13N3O4</moldb-formula> <moldb-inchi>InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1</moldb-inchi> <moldb-inchikey>PNMUAGGSDZXTHX-BYPYZUCNSA-N</moldb-inchikey> <moldb-average-mass type="decimal">203.198</moldb-average-mass> <moldb-mono-mass type="decimal">203.090605911</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-5.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>110444</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM044593</chemdb-id> <dsstox-id>DTXSID20156917</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin>REACH</stoff-ident-origin> <stoff-ident-id>SI00006567</stoff-ident-id> <susdat-id>NS00006609</susdat-id> <iupac>(2S)-2-(2-aminoacetamido)-4-carbamoylbutanoic acid</iupac> <moldb-polar-surface-area>139.99</moldb-polar-surface-area> <moldb-refractivity>57.371700000000004</moldb-refractivity> <moldb-polarizability>19.434095240907446</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>-0.6106612113840102</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>12.947307971853162</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>0</moldb-number-of-rings> <moldb-alogps-logp>-3.28</moldb-alogps-logp> <moldb-alogps-logs>-2.24</moldb-alogps-logs> <moldb-alogps-solubility>1.16e+00 g/l</moldb-alogps-solubility> </compound>