4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-1-ylmethyl)phenyl]carbonylamino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-1-ylmethyl)phenyl]carbonylamino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-1-ylmethyl)benzoyl]amino]butanoic acid CAS Name: 4-(methylthio)-2-[[oxo-[2-phenyl-4-(1-piperazinylmethyl)phenyl]methyl]amino]butanoic acid IUPAC Name: 4-methylsulfanyl-2-[[2-phenyl-4-(piperazin-1-ylmethyl)benzoyl]amino]butanoic acid Traditional Name: 4-(methylthio)-2-[[2-phenyl-4-(piperazinomethyl)benzoyl]amino]butyric acid Formula: C23H29N3O3S MolecularWeight: 427.55966

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)CN2CCNCC2)C3=CC=CC=C3

Isomeric SMILES

CSCCC(C(=O)O)NC(=O)C1=C(C=C(C=C1)CN2CCNCC2)C3=CC=CC=C3

InChI

InChI=1S/C23H29N3O3S/c1-30-14-9-21(23(28)29)25-22(27)19-8-7-17(16-26-12-10-24-11-13-26)15-20(19)18-5-3-2-4-6-18/h2-8,15,21,24H,9-14,16H2,1H3,(H,25,27)(H,28,29)