2-[(4-bromophenyl)carbamothioylamino]-3-[[4-(3-methoxy-3-oxidanylidene-propyl)phenyl]carbonylamino]propanoic acid

Systemtic Name: 2-[(4-bromophenyl)carbamothioylamino]-3-[[4-(3-methoxy-3-oxidanylidene-propyl)phenyl]carbonylamino]propanoic acid Openeye Name: 2-[(4-bromophenyl)carbamothioylamino]-3-[[4-(3-methoxy-3-oxo-propyl)benzoyl]amino]propanoic acid CAS Name: 2-[[(4-bromoanilino)-sulfanylidenemethyl]amino]-3-[[[4-(3-methoxy-3-oxopropyl)phenyl]-oxomethyl]amino]propanoic acid IUPAC Name: 2-[(4-bromophenyl)carbamothioylamino]-3-[[4-(3-methoxy-3-oxopropyl)benzoyl]amino]propanoic acid Traditional Name: 2-[(4-bromophenyl)thiocarbamoylamino]-3-[[4-(3-keto-3-methoxy-propyl)benzoyl]amino]propionic acid Formula: C21H22BrN3O5S MolecularWeight: 508.38548

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCC1=CC=C(C=C1)C(=O)NCC(C(=O)O)NC(=S)NC2=CC=C(C=C2)Br

Isomeric SMILES

COC(=O)CCC1=CC=C(C=C1)C(=O)NCC(C(=O)O)NC(=S)NC2=CC=C(C=C2)Br

InChI

InChI=1S/C21H22BrN3O5S/c1-30-18(26)11-4-13-2-5-14(6-3-13)19(27)23-12-17(20(28)29)25-21(31)24-16-9-7-15(22)8-10-16/h2-3,5-10,17H,4,11-12H2,1H3,(H,23,27)(H,28,29)(H2,24,25,31)