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

Systemtic Name: 2-[(2-dodecylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl-(phenylmethyl)amino]-3-methyl-butanoic acid Openeye Name: 2-[benzyl-[(2-dodecylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methyl-butanoic acid CAS Name: 2-[[2-(dodecylthio)-1,3-benzothiazol-6-yl]sulfonyl-(phenylmethyl)amino]-3-methylbutanoic acid IUPAC Name: 2-[benzyl-[(2-dodecylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-3-methylbutanoic acid Traditional Name: 2-[benzyl-[[2-(laurylthio)-1,3-benzothiazol-6-yl]sulfonyl]amino]-3-methyl-butyric acid Formula: C31H44N2O4S3 MolecularWeight: 604.88706

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSC1=NC2=C(S1)C=C(C=C2)S(=O)(=O)N(CC3=CC=CC=C3)C(C(C)C)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCSC1=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/C31H44N2O4S3/c1-4-5-6-7-8-9-10-11-12-16-21-38-31-32-27-20-19-26(22-28(27)39-31)40(36,37)33(29(24(2)3)30(34)35)23-25-17-14-13-15-18-25/h13-15,17-20,22,24,29H,4-12,16,21,23H2,1-3H3,(H,34,35)