<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">78952</id>
  <title nil="true"/>
  <common-name>3-((1,1-Dimethylethyl)dithio)-N-((9H-fluoren-9-ylmethoxy)carbonyl)-L-alanine</common-name>
  <description nil="true"/>
  <cas>73724-43-3</cas>
  <pubchem-id>16213190</pubchem-id>
  <chemical-formula>C22H25N1O4S2</chemical-formula>
  <weight>431.6</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">2026-04-04T13:31:20Z</created-at>
  <updated-at type="dateTime">2026-08-21T22:24:31Z</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>CC(C)(C)SSC[C@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(O)=O</moldb-smiles>
  <moldb-formula>C22H25N1O4S2</moldb-formula>
  <moldb-inchi>InChI=1S/C22H25NO4S2/c1-22(2,3)29-28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m1/s1</moldb-inchi>
  <moldb-inchikey>ZDUMTHLUTJOUML-IBGZPJMESA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">431.57</moldb-average-mass>
  <moldb-mono-mass type="decimal">431.1225</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>4.4</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>2588790</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>CHEM074845</chemdb-id>
  <dsstox-id>DTXSID90224036</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00037550</susdat-id>
  <iupac>(2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic 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>Benzenoids</superklass>
  <klass>Fluorenes</klass>
  <subklass nil="true"/>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0120539</sync-id>
  <structure-inchikey>ZDUMTHLUTJOUML-IBGZPJMESA-N</structure-inchikey>
  <structure-fingerprint>40000000000000000000800000002c00000012000000000000000000000000000000000000040000000000008004100004800000000000000000000000000000000000000000000000000000000000000020000000000300000000008000000000000000010000000000020000000000004000000000000000000080000000109000000040000000840000000000800080000000001100000000000000000000000040000000000000000000880200040000000000000000000000000200000000000000000000000000008000000000000000000000000000000202000000000000000000000801000040000000000400000000010000400000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€���`������� ������`�������`������� ������ ������`������ 4��������h��������(�������(�������(�������`�������`������@(������@h�������@h�������@h�������@h�������@(������@(������@h�������@h�������@h�������@h�������@(�������(�������h��������(�������������������������������	 	
(�	� ���������h���h���h���h���h��� ��h���h���h���h���h������ ��(�����h���h�B���������������������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:26:19Z</structure-indexed-at>
</compound>
