2-azanyl-4-methylsulfanyl-2-[2-phenyl-3-(piperazin-1-ylmethyl)phenyl]carbonyl-butanoic acid

Systemtic Name: 2-azanyl-4-methylsulfanyl-2-[2-phenyl-3-(piperazin-1-ylmethyl)phenyl]carbonyl-butanoic acid Openeye Name: 2-amino-4-methylsulfanyl-2-[2-phenyl-3-(piperazin-1-ylmethyl)benzoyl]butanoic acid CAS Name: 2-amino-4-(methylthio)-2-[oxo-[2-phenyl-3-(1-piperazinylmethyl)phenyl]methyl]butanoic acid IUPAC Name: 2-amino-4-methylsulfanyl-2-[2-phenyl-3-(piperazin-1-ylmethyl)benzoyl]butanoic acid Traditional Name: 2-amino-4-(methylthio)-2-[2-phenyl-3-(piperazinomethyl)benzoyl]butyric acid Formula: C23H29N3O3S MolecularWeight: 427.55966

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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