2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]-3-methyl-butanoic acid

Systemtic Name: 2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]-3-methyl-butanoic acid Openeye Name: 2-[benzyl-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 2-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-methylbutanoic acid IUPAC Name: 2-[benzyl-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[benzyl-[[2-(hexylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-methyl-butyric acid Formula: C25H32N2O4S3 MolecularWeight: 520.72758

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

Isomeric SMILES

CCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

InChI

InChI=1S/C25H32N2O4S3/c1-4-5-6-10-15-32-25-26-21-14-13-20(16-22(21)33-25)34(30,31)27(23(18(2)3)24(28)29)17-19-11-8-7-9-12-19/h7-9,11-14,16,18,23H,4-6,10,15,17H2,1-3H3,(H,28,29)