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

Systemtic Name: (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid Openeye Name: (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid CAS Name: (2R)-3-methyl-2-[[2-(octylthio)-1,3-benzothiazol-6-yl]sulfonylamino]butanoic acid IUPAC Name: (2R)-3-methyl-2-[(2-octylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid Traditional Name: (2R)-3-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(C)C)C(=O)O

Isomeric SMILES

CCCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N[C@H](C(C)C)C(=O)O

InChI

InChI=1S/C20H30N2O4S3/c1-4-5-6-7-8-9-12-27-20-21-16-11-10-15(13-17(16)28-20)29(25,26)22-18(14(2)3)19(23)24/h10-11,13-14,18,22H,4-9,12H2,1-3H3,(H,23,24)/t18-/m1/s1