3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-4-(pyrrolidin-1-ylmethyl)benzoic acid

Systemtic Name: 3-[[2-(ethanoylsulfanylmethyl)-3-phenyl-propanoyl]amino]-4-(pyrrolidin-1-ylmethyl)benzoic acid Openeye Name: 3-[[2-(acetylsulfanylmethyl)-3-phenyl-propanoyl]amino]-4-(pyrrolidin-1-ylmethyl)benzoic acid CAS Name: 3-[[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]amino]-4-(1-pyrrolidinylmethyl)benzoic acid IUPAC Name: 3-[[2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-4-(pyrrolidin-1-ylmethyl)benzoic acid Traditional Name: 3-[[2-[(acetylthio)methyl]-3-phenyl-propanoyl]amino]-4-(pyrrolidinomethyl)benzoic acid Formula: C24H28N2O4S MolecularWeight: 440.55512

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)CN3CCCC3

Isomeric SMILES

CC(=O)SCC(CC1=CC=CC=C1)C(=O)NC2=C(C=CC(=C2)C(=O)O)CN3CCCC3

InChI

InChI=1S/C24H28N2O4S/c1-17(27)31-16-21(13-18-7-3-2-4-8-18)23(28)25-22-14-19(24(29)30)9-10-20(22)15-26-11-5-6-12-26/h2-4,7-10,14,21H,5-6,11-13,15-16H2,1H3,(H,25,28)(H,29,30)