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

Systemtic Name: 3-methyl-2-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]butanoic acid Openeye Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 3-methyl-2-[[2-(pentylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]butanoic acid IUPAC Name: 2-[benzyl-[(2-pentylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[[2-(amylthio)-1,3-benzothiazol-6-yl]sulfonyl-benzyl-amino]-3-methyl-butyric acid Formula: C24H30N2O4S3 MolecularWeight: 506.701

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

Isomeric SMILES

CCCCCSC1=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/C24H30N2O4S3/c1-4-5-9-14-31-24-25-20-13-12-19(15-21(20)32-24)33(29,30)26(22(17(2)3)23(27)28)16-18-10-7-6-8-11-18/h6-8,10-13,15,17,22H,4-5,9,14,16H2,1-3H3,(H,27,28)