2-azanyl-3-[5-butanoyl-3-(4-hydroxyphenyl)-4-oxidanyl-2-(sulfanylmethyl)phenyl]propanoic acid

Systemtic Name: 2-azanyl-3-[5-butanoyl-3-(4-hydroxyphenyl)-4-oxidanyl-2-(sulfanylmethyl)phenyl]propanoic acid Openeye Name: 2-amino-3-[5-butanoyl-4-hydroxy-3-(4-hydroxyphenyl)-2-(sulfanylmethyl)phenyl]propanoic acid CAS Name: 2-amino-3-[4-hydroxy-3-(4-hydroxyphenyl)-2-(mercaptomethyl)-5-(1-oxobutyl)phenyl]propanoic acid IUPAC Name: 2-amino-3-[5-butanoyl-4-hydroxy-3-(4-hydroxyphenyl)-2-(sulfanylmethyl)phenyl]propanoic acid Traditional Name: 2-amino-3-[5-butyryl-4-hydroxy-3-(4-hydroxyphenyl)-2-(mercaptomethyl)phenyl]propionic acid Formula: C20H23NO5S MolecularWeight: 389.46532

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC(=C(C(=C1O)C2=CC=C(C=C2)O)CS)CC(C(=O)O)N

Isomeric SMILES

CCCC(=O)C1=CC(=C(C(=C1O)C2=CC=C(C=C2)O)CS)CC(C(=O)O)N

InChI

InChI=1S/C20H23NO5S/c1-2-3-17(23)14-8-12(9-16(21)20(25)26)15(10-27)18(19(14)24)11-4-6-13(22)7-5-11/h4-8,16,22,24,27H,2-3,9-10,21H2,1H3,(H,25,26)