1-methoxy-4-methyl-benzene; 2-[(3-phenyl-2-sulfanyl-propanoyl)amino]propanedioic acid

Systemtic Name: 1-methoxy-4-methyl-benzene; 2-[(3-phenyl-2-sulfanyl-propanoyl)amino]propanedioic acid Openeye Name: 1-methoxy-4-methyl-benzene; 2-[(3-phenyl-2-sulfanyl-propanoyl)amino]propanedioic acid CAS Name: 2-[(2-mercapto-1-oxo-3-phenylpropyl)amino]propanedioic acid; 1-methoxy-4-methylbenzene IUPAC Name: 1-methoxy-4-methylbenzene; 2-[(3-phenyl-2-sulfanylpropanoyl)amino]propanedioic acid Traditional Name: 2-[(2-mercapto-3-phenyl-propanoyl)amino]malonic acid; 1-methoxy-4-methyl-benzene Formula: C20H23NO6S MolecularWeight: 405.46472

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)OC.C1=CC=C(C=C1)CC(C(=O)NC(C(=O)O)C(=O)O)S

Isomeric SMILES

CC1=CC=C(C=C1)OC.C1=CC=C(C=C1)CC(C(=O)NC(C(=O)O)C(=O)O)S

InChI

InChI=1S/C12H13NO5S.C8H10O/c14-10(13-9(11(15)16)12(17)18)8(19)6-7-4-2-1-3-5-7;1-7-3-5-8(9-2)6-4-7/h1-5,8-9,19H,6H2,(H,13,14)(H,15,16)(H,17,18);3-6H,1-2H3