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

Systemtic Name: 2-[[4-[2-[(2-methyl-2-sulfanyl-propanoyl)amino]ethylcarbamothioyl]phenyl]carbonylamino]ethanoic acid Openeye Name: 2-[[4-[2-[(2-methyl-2-sulfanyl-propanoyl)amino]ethylcarbamothioyl]benzoyl]amino]acetic acid CAS Name: 2-[[[4-[[2-[(2-mercapto-2-methyl-1-oxopropyl)amino]ethylamino]-sulfanylidenemethyl]phenyl]-oxomethyl]amino]acetic acid IUPAC Name: 2-[[4-[2-[(2-methyl-2-sulfanylpropanoyl)amino]ethylcarbamothioyl]benzoyl]amino]acetic acid Traditional Name: 2-[[4-[2-[(2-mercapto-2-methyl-propanoyl)amino]ethylthiocarbamoyl]benzoyl]amino]acetic acid Formula: C16H21N3O4S2 MolecularWeight: 383.48564

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H21N3O4S2/c1-16(2,25)15(23)18-8-7-17-14(24)11-5-3-10(4-6-11)13(22)19-9-12(20)21/h3-6,25H,7-9H2,1-2H3,(H,17,24)(H,18,23)(H,19,22)(H,20,21)