43678 <common-name>AMX penilloic acid</common-name> <description>AMX penilloic acid belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C15H21N3O4S and an average molecular weight of 339.41 g/mol.</description> <cas>178738-48-2</cas> <pubchem-id>76968294</pubchem-id> <chemical-formula>C15H21N3O4S</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">2016-06-03T09:58:54Z</created-at> <updated-at type="dateTime">2026-03-26T22:21:10Z</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>[H][C@](N)(C(O)=NC[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1)C1=CC=C(O)C=C1</moldb-smiles> <moldb-formula>C15H21N3O4S</moldb-formula> <moldb-inchi>InChI=1S/C15H21N3O4S/c1-15(2)12(14(21)22)18-10(23-15)7-17-13(20)11(16)8-3-5-9(19)6-4-8/h3-6,10-12,18-19H,7,16H2,1-2H3,(H,17,20)(H,21,22)/t10-,11-,12+/m1/s1</moldb-inchi> <moldb-inchikey>HLJHSXSJKLJNKE-UTUOFQBUSA-N</moldb-inchikey> <moldb-average-mass type="decimal">339.41</moldb-average-mass> <moldb-mono-mass type="decimal">339.125277342</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>34988697</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>CHEM042573</chemdb-id> <dsstox-id nil="true"/> <toxcast-id nil="true"/> <stoff-ident-origin>Gozlan et al., Chemosphere, 2013</stoff-ident-origin> <stoff-ident-id>SI00000608</stoff-ident-id> <susdat-id>NS00004468</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area>128.17</moldb-polar-surface-area> <moldb-refractivity>87.274</moldb-refractivity> <moldb-polarizability>34.55504013781277</moldb-polarizability> <moldb-rotatable-bond-count>5</moldb-rotatable-bond-count> <moldb-acceptor-count>7</moldb-acceptor-count> <moldb-donor-count>5</moldb-donor-count> <moldb-pka-strongest-acidic>2.587669958189566</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>8.649304175512025</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>2</moldb-number-of-rings> <moldb-alogps-logp>-1.13</moldb-alogps-logp> <moldb-alogps-logs>-3.13</moldb-alogps-logs> <moldb-alogps-solubility>2.54e-01 g/l</moldb-alogps-solubility> <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">6</paper-count> <sync-id>CED0040463</sync-id> <structure-inchikey>HLJHSXSJKLJNKE-UTUOFQBUSA-N</structure-inchikey> <structure-fingerprint>40000000000000000000800000000000000000000000000000000000000000800000000000000000000020020000000004000000000000000200000000000000000000000000000000000001000000000020000010000000000004000040000000002000010000000000000000000000000000000000000000000000000000100000000048000000000000200000000400001800000000100000000000100020000000004000200000100400080000000000010000000000000000000000000000000000000000002000000010000000000000000000000004008200000030000000008000000004400040000000000400000001001000000000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€�� 4��������`�������(�������h��������(�������`������ 4��������`������ 4��������(�������h��������(������� ������`�������`������� �����@(������@h�������@h�������@(�������h�������@h�������@h��������������� ��(�������������� � �(����� ������������h���h���h��� ��h���h������h�B���������������������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:11:29Z</structure-indexed-at> </compound>