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

Systemtic Name: 3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]butanoic acid Openeye Name: 2-[benzyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 3-methyl-2-[[2-(methylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]butanoic acid IUPAC Name: 2-[benzyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[benzyl-[[2-(methylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-methyl-butyric acid Formula: C20H22N2O4S3 MolecularWeight: 450.59468

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)N(CC1=CC=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)SC

Isomeric SMILES

CC(C)C(C(=O)O)N(CC1=CC=CC=C1)S(=O)(=O)C2=CC3=C(C=C2)N=C(S3)SC

InChI

InChI=1S/C20H22N2O4S3/c1-13(2)18(19(23)24)22(12-14-7-5-4-6-8-14)29(25,26)15-9-10-16-17(11-15)28-20(21-16)27-3/h4-11,13,18H,12H2,1-3H3,(H,23,24)