2-[1,3-benzodioxol-5-yl-(2-methyl-3-sulfanyl-propanoyl)amino]ethanoic acid

Systemtic Name: 2-[1,3-benzodioxol-5-yl-(2-methyl-3-sulfanyl-propanoyl)amino]ethanoic acid Openeye Name: 2-[1,3-benzodioxol-5-yl-(2-methyl-3-sulfanyl-propanoyl)amino]acetic acid CAS Name: 2-[1,3-benzodioxol-5-yl-(3-mercapto-2-methyl-1-oxopropyl)amino]acetic acid IUPAC Name: 2-[1,3-benzodioxol-5-yl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid Traditional Name: 2-[1,3-benzodioxol-5-yl-(3-mercapto-2-methyl-propanoyl)amino]acetic acid Formula: C13H15NO5S MolecularWeight: 297.3269

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CS)C(=O)N(CC(=O)O)C1=CC2=C(C=C1)OCO2

Isomeric SMILES

CC(CS)C(=O)N(CC(=O)O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C13H15NO5S/c1-8(6-20)13(17)14(5-12(15)16)9-2-3-10-11(4-9)19-7-18-10/h2-4,8,20H,5-7H2,1H3,(H,15,16)