3-[3,4-bis(oxidanyl)phenyl]-2-[(2-methyl-3-sulfanyl-propanoyl)amino]propanoic acid

Systemtic Name: 3-[3,4-bis(oxidanyl)phenyl]-2-[(2-methyl-3-sulfanyl-propanoyl)amino]propanoic acid Openeye Name: 3-(3,4-dihydroxyphenyl)-2-[(2-methyl-3-sulfanyl-propanoyl)amino]propanoic acid CAS Name: 3-(3,4-dihydroxyphenyl)-2-[(3-mercapto-2-methyl-1-oxopropyl)amino]propanoic acid IUPAC Name: 3-(3,4-dihydroxyphenyl)-2-[(2-methyl-3-sulfanylpropanoyl)amino]propanoic acid Traditional Name: 3-(3,4-dihydroxyphenyl)-2-[(3-mercapto-2-methyl-propanoyl)amino]propionic acid Formula: C13H17NO5S MolecularWeight: 299.34278

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CS)C(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O

Isomeric SMILES

CC(CS)C(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O

InChI

InChI=1S/C13H17NO5S/c1-7(6-20)12(17)14-9(13(18)19)4-8-2-3-10(15)11(16)5-8/h2-3,5,7,9,15-16,20H,4,6H2,1H3,(H,14,17)(H,18,19)