<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4469</id>
  <title>T3D4415</title>
  <common-name>N-acetyltryptophan</common-name>
  <description>N-acetyltryptophan has been used as a protein stabolizer. It prevents protein molecules from oxidative degradation by scavenging oxygen dissolved in protein solutions.  (A3491).</description>
  <cas>1218-34-4</cas>
  <pubchem-id>700653</pubchem-id>
  <chemical-formula>C13H14N2O3</chemical-formula>
  <weight nil="true"/>
  <appearance>White powder.</appearance>
  <melting-point>189.5°C</melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <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>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T06:51:08Z</created-at>
  <updated-at type="dateTime">2026-04-05T18:47:37Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id>74640</chebi-id>
  <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>[H][C@@](CC1=CNC2=CC=CC=C12)(N=C(C)O)C(O)=O</moldb-smiles>
  <moldb-formula>C13H14N2O3</moldb-formula>
  <moldb-inchi>InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1</moldb-inchi>
  <moldb-inchikey>DZTHIGRZJZPRDV-LBPRGKRZSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">246.2619</moldb-average-mass>
  <moldb-mono-mass type="decimal">246.100442324</moldb-mono-mass>
  <origin>Endogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id>HMDB13713</hmdb-id>
  <chembl-id>CHEMBL54170</chembl-id>
  <chemspider-id>610602</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>CHEM003375</chemdb-id>
  <dsstox-id>DTXSID40861672</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00081448</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>85.67999999999999</moldb-polar-surface-area>
  <moldb-refractivity>66.16830000000002</moldb-refractivity>
  <moldb-polarizability>25.251704860114437</moldb-polarizability>
  <moldb-rotatable-bond-count>4</moldb-rotatable-bond-count>
  <moldb-acceptor-count>4</moldb-acceptor-count>
  <moldb-donor-count>3</moldb-donor-count>
  <moldb-pka-strongest-acidic>4.170412374563318</moldb-pka-strongest-acidic>
  <moldb-pka-strongest-basic>1.5194234386666143</moldb-pka-strongest-basic>
  <moldb-physiological-charge>-1</moldb-physiological-charge>
  <moldb-number-of-rings>2</moldb-number-of-rings>
  <moldb-alogps-logp>1.45</moldb-alogps-logp>
  <moldb-alogps-logs>-2.70</moldb-alogps-logs>
  <moldb-alogps-solubility>4.93e-01 g/l</moldb-alogps-solubility>
</compound>
