3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-5-ethyl-benzoic acid

Systemtic Name: 3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-5-ethyl-benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]-5-ethyl-benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-5-ethylbenzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-5-ethylbenzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-phenyl-propanoyl]amino]-5-ethyl-benzoic acid Formula: C21H23NO4S MolecularWeight: 385.47662

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC(=CC(=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)CSC(=O)C

Isomeric SMILES

CCC1=CC(=CC(=C1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)CSC(=O)C

InChI

InChI=1S/C21H23NO4S/c1-3-15-9-17(21(25)26)12-19(11-15)22-20(24)18(13-27-14(2)23)10-16-7-5-4-6-8-16/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,22,24)(H,25,26)