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

Systemtic Name: 3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]butanoic acid Openeye Name: 2-[benzyl-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 3-methyl-2-[[2-(octylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]butanoic acid IUPAC Name: 2-[benzyl-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[benzyl-[[2-(octylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-methyl-butyric acid Formula: C27H36N2O4S3 MolecularWeight: 548.78074

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

Isomeric SMILES

CCCCCCCCSC1=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/C27H36N2O4S3/c1-4-5-6-7-8-12-17-34-27-28-23-16-15-22(18-24(23)35-27)36(32,33)29(25(20(2)3)26(30)31)19-21-13-10-9-11-14-21/h9-11,13-16,18,20,25H,4-8,12,17,19H2,1-3H3,(H,30,31)