3-methyl-2-[(3-methylsulfonylphenyl)carbonylamino]-3-sulfanyl-butanoic acid

Systemtic Name: 3-methyl-2-[(3-methylsulfonylphenyl)carbonylamino]-3-sulfanyl-butanoic acid Openeye Name: 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]-3-sulfanyl-butanoic acid CAS Name: 3-mercapto-3-methyl-2-[[(3-methylsulfonylphenyl)-oxomethyl]amino]butanoic acid IUPAC Name: 3-methyl-2-[(3-methylsulfonylbenzoyl)amino]-3-sulfanylbutanoic acid Traditional Name: 3-mercapto-2-[(3-mesylbenzoyl)amino]-3-methyl-butyric acid Formula: C13H17NO5S2 MolecularWeight: 331.40778

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(C(=O)O)NC(=O)C1=CC(=CC=C1)S(=O)(=O)C)S

Isomeric SMILES

CC(C)(C(C(=O)O)NC(=O)C1=CC(=CC=C1)S(=O)(=O)C)S

InChI

InChI=1S/C13H17NO5S2/c1-13(2,20)10(12(16)17)14-11(15)8-5-4-6-9(7-8)21(3,18)19/h4-7,10,20H,1-3H3,(H,14,15)(H,16,17)