2-azanyl-3-[[3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]propanoic acid

Systemtic Name: 2-azanyl-3-[[3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxidanylidene-propan-2-yl]carbamoylamino]propanoic acid Openeye Name: 2-amino-3-[[1-[(4-bromophenyl)methylsulfanylmethyl]-2-(carboxymethylamino)-2-oxo-ethyl]carbamoylamino]propanoic acid CAS Name: 2-amino-3-[[[[3-[(4-bromophenyl)methylthio]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: 2-amino-3-[[3-[(4-bromophenyl)methylsulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]carbamoylamino]propanoic acid Traditional Name: 2-amino-3-[[1-[[(4-bromobenzyl)thio]methyl]-2-(carboxymethylamino)-2-keto-ethyl]carbamoylamino]propionic acid Formula: C16H21BrN4O6S MolecularWeight: 477.33014

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)NCC(C(=O)O)N)Br

Isomeric SMILES

C1=CC(=CC=C1CSCC(C(=O)NCC(=O)O)NC(=O)NCC(C(=O)O)N)Br

InChI

InChI=1S/C16H21BrN4O6S/c17-10-3-1-9(2-4-10)7-28-8-12(14(24)19-6-13(22)23)21-16(27)20-5-11(18)15(25)26/h1-4,11-12H,5-8,18H2,(H,19,24)(H,22,23)(H,25,26)(H2,20,21,27)