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

Systemtic Name: 2-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid Openeye Name: 2-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid CAS Name: 2-methyl-2-[[2-(octylthio)-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid IUPAC Name: 2-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid Traditional Name: 2-methyl-2-[[2-(octylthio)-1,3-benzothiazol-6-yl]sulfonylamino]butyric acid Formula: C20H30N2O4S3 MolecularWeight: 458.6582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(C)(CC)C(=O)O

Isomeric SMILES

CCCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)NC(C)(CC)C(=O)O

InChI

InChI=1S/C20H30N2O4S3/c1-4-6-7-8-9-10-13-27-19-21-16-12-11-15(14-17(16)28-19)29(25,26)22-20(3,5-2)18(23)24/h11-12,14,22H,4-10,13H2,1-3H3,(H,23,24)