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

Systemtic Name: 2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]-3-methyl-butanoic acid Openeye Name: 2-[benzyl-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 2-[[2-(ethylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-methylbutanoic acid IUPAC Name: 2-[benzyl-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[benzyl-[[2-(ethylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-methyl-butyric acid Formula: C21H24N2O4S3 MolecularWeight: 464.62126

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

Isomeric SMILES

CCSC1=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/C21H24N2O4S3/c1-4-28-21-22-17-11-10-16(12-18(17)29-21)30(26,27)23(19(14(2)3)20(24)25)13-15-8-6-5-7-9-15/h5-12,14,19H,4,13H2,1-3H3,(H,24,25)