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

Systemtic Name: 2-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]-3-methyl-butanoic acid Openeye Name: 2-[benzyl-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 2-[[2-(butylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-methylbutanoic acid IUPAC Name: 2-[benzyl-[(2-butylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[benzyl-[[2-(butylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-methyl-butyric acid Formula: C23H28N2O4S3 MolecularWeight: 492.67442

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

Isomeric SMILES

CCCCSC1=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/C23H28N2O4S3/c1-4-5-13-30-23-24-19-12-11-18(14-20(19)31-23)32(28,29)25(21(16(2)3)22(26)27)15-17-9-7-6-8-10-17/h6-12,14,16,21H,4-5,13,15H2,1-3H3,(H,26,27)