(3,5-dimethylphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butanoate

Systemtic Name: (3,5-dimethylphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butanoate Openeye Name: (3,5-dimethylphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butanoate CAS Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoic acid (3,5-dimethylphenyl)methyl ester IUPAC Name: (3,5-dimethylphenyl)methyl (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanoate Traditional Name: (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methyl-butyric acid (3,5-dimethylbenzyl) ester Formula: C22H27NO6S MolecularWeight: 433.51788

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)COC(=O)C(C(C)C)NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)C

Isomeric SMILES

CC1=CC(=CC(=C1)COC(=O)[C@H](C(C)C)NS(=O)(=O)C2=CC3=C(C=C2)OCCO3)C

InChI

InChI=1S/C22H27NO6S/c1-14(2)21(22(24)29-13-17-10-15(3)9-16(4)11-17)23-30(25,26)18-5-6-19-20(12-18)28-8-7-27-19/h5-6,9-12,14,21,23H,7-8,13H2,1-4H3/t21-/m0/s1