287166 <common-name>(2r)-2-amino-3-[cyano(1h-indol-3-yl)methyl]sulfanylpropanoic acid</common-name> <description>(2r)-2-amino-3-[cyano(1h-indol-3-yl)methyl]sulfanylpropanoic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the formula C13H13N3O2S and an average molecular weight of 275.33 g/mol. It is further classified under the superclass of organic acids and derivatives.</description> <cas nil="true"/> <pubchem-id>86289098</pubchem-id> <chemical-formula>C13H13N3O2S</chemical-formula> <weight>275.33</weight> <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">2026-08-27T23:31:42Z</created-at> <updated-at type="dateTime">2026-08-27T23:31:42Z</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 nil="true"/> <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>C1=CC=C2C(=C1)C(=CN2)C(C#N)SCC(C(=O)O)N</moldb-smiles> <moldb-formula>C13H13N3O2S</moldb-formula> <moldb-inchi>InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1</moldb-inchi> <moldb-inchikey>XNBDZHNCVGUXMR-NUHJPDEHSA-N</moldb-inchikey> <moldb-average-mass type="decimal" nil="true"/> <moldb-mono-mass type="decimal">275.0728478</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>-1.1</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM283059</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id nil="true"/> <iupac>(2r)-2-amino-3-[cyano(1h-indol-3-yl)methyl]sulfanylpropanoic acid</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organic acids and derivatives</superklass> <klass>Carboxylic acids and derivatives</klass> <subklass>Amino acids, peptides, and analogues</subklass> <paper-count type="integer">5</paper-count> <sync-id>CED0042729</sync-id> <structure-inchikey>XNBDZHNCVGUXMR-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000900000000000000000000000000000400000000000000020000008000000000000004000000000000000000400000200000000000000000000000000000000000000020000020010000000000020000000000002200030008000000000000000000000000000000000000000000000000000000000000000000840000200000000000001000000100000000000000000000000000000000080000040040088000000200100000040000000000000000000000000000040000000001000000000000000000000000000000000200000001000000000000000840000041000000000400004000000000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€��@h�������@h�������@h�������@(������@(������@h�������@(������@h�������@8��������`�������(�������(������� ������`�������`�������(�������(�������h��������`��������h���h���h���h���h���h���h���h�� � � ��� ��� � �������(��� �����h���h�B���������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T05:00:37Z</structure-indexed-at> </compound>