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

Systemtic Name: 2-azanyl-3-[5-butanoyl-2-(ethanoylsulfanylmethyl)-3-(4-hydroxyphenyl)-4-oxidanyl-phenyl]propanoic acid Openeye Name: 3-[2-(acetylsulfanylmethyl)-5-butanoyl-4-hydroxy-3-(4-hydroxyphenyl)phenyl]-2-amino-propanoic acid CAS Name: 3-[2-[(acetylthio)methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-(1-oxobutyl)phenyl]-2-aminopropanoic acid IUPAC Name: 3-[2-(acetylsulfanylmethyl)-5-butanoyl-4-hydroxy-3-(4-hydroxyphenyl)phenyl]-2-aminopropanoic acid Traditional Name: 3-[2-[(acetylthio)methyl]-5-butyryl-4-hydroxy-3-(4-hydroxyphenyl)phenyl]-2-amino-propionic acid Formula: C22H25NO6S MolecularWeight: 431.502

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H25NO6S/c1-3-4-19(26)16-9-14(10-18(23)22(28)29)17(11-30-12(2)24)20(21(16)27)13-5-7-15(25)8-6-13/h5-9,18,25,27H,3-4,10-11,23H2,1-2H3,(H,28,29)