2-azanyl-3-[5-butanoyl-2-ethanoylsulfanyl-3-(4-fluorophenyl)-4-oxidanyl-phenyl]propanoic acid

Systemtic Name: 2-azanyl-3-[5-butanoyl-2-ethanoylsulfanyl-3-(4-fluorophenyl)-4-oxidanyl-phenyl]propanoic acid Openeye Name: 3-[2-acetylsulfanyl-5-butanoyl-3-(4-fluorophenyl)-4-hydroxy-phenyl]-2-amino-propanoic acid CAS Name: 3-[2-(acetylthio)-3-(4-fluorophenyl)-4-hydroxy-5-(1-oxobutyl)phenyl]-2-aminopropanoic acid IUPAC Name: 3-[2-acetylsulfanyl-5-butanoyl-3-(4-fluorophenyl)-4-hydroxyphenyl]-2-aminopropanoic acid Traditional Name: 3-[2-(acetylthio)-5-butyryl-3-(4-fluorophenyl)-4-hydroxy-phenyl]-2-amino-propionic acid Formula: C21H22FNO5S MolecularWeight: 419.466483

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC(=C(C(=C1O)C2=CC=C(C=C2)F)SC(=O)C)CC(C(=O)O)N

Isomeric SMILES

CCCC(=O)C1=CC(=C(C(=C1O)C2=CC=C(C=C2)F)SC(=O)C)CC(C(=O)O)N

InChI

InChI=1S/C21H22FNO5S/c1-3-4-17(25)15-9-13(10-16(23)21(27)28)20(29-11(2)24)18(19(15)26)12-5-7-14(22)8-6-12/h5-9,16,26H,3-4,10,23H2,1-2H3,(H,27,28)