2-[[4-[3-[(2-methyl-2-sulfanyl-propanoyl)amino]propylcarbamothioyl]phenyl]carbonylamino]ethanoic acid

Systemtic Name: 2-[[4-[3-[(2-methyl-2-sulfanyl-propanoyl)amino]propylcarbamothioyl]phenyl]carbonylamino]ethanoic acid Openeye Name: 2-[[4-[3-[(2-methyl-2-sulfanyl-propanoyl)amino]propylcarbamothioyl]benzoyl]amino]acetic acid CAS Name: 2-[[[4-[[3-[(2-mercapto-2-methyl-1-oxopropyl)amino]propylamino]-sulfanylidenemethyl]phenyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[4-[3-[(2-methyl-2-sulfanylpropanoyl)amino]propylcarbamothioyl]benzoyl]amino]acetic acid Traditional Name: 2-[[4-[3-[(2-mercapto-2-methyl-propanoyl)amino]propylthiocarbamoyl]benzoyl]amino]acetic acid Formula: C17H23N3O4S2 MolecularWeight: 397.51222

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)NCCCNC(=S)C1=CC=C(C=C1)C(=O)NCC(=O)O)S

Isomeric SMILES

CC(C)(C(=O)NCCCNC(=S)C1=CC=C(C=C1)C(=O)NCC(=O)O)S

InChI

InChI=1S/C17H23N3O4S2/c1-17(2,26)16(24)19-9-3-8-18-15(25)12-6-4-11(5-7-12)14(23)20-10-13(21)22/h4-7,26H,3,8-10H2,1-2H3,(H,18,25)(H,19,24)(H,20,23)(H,21,22)