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

Systemtic Name: 3-methyl-2-[(phenylmethyl)-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butanoic acid Openeye Name: 2-[benzyl-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 3-methyl-2-[(phenylmethyl)-[[2-(propylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]butanoic acid IUPAC Name: 2-[benzyl-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[benzyl-[[2-(propylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-methyl-butyric acid Formula: C22H26N2O4S3 MolecularWeight: 478.64784

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Descriptors Computed from Structure

Canonical SMILES:

CCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

Isomeric SMILES

CCCSC1=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/C22H26N2O4S3/c1-4-12-29-22-23-18-11-10-17(13-19(18)30-22)31(27,28)24(20(15(2)3)21(25)26)14-16-8-6-5-7-9-16/h5-11,13,15,20H,4,12,14H2,1-3H3,(H,25,26)