3-(1H-indol-3-yl)-2-[[3-methyl-2-(3-oxidanylidenebutanethioylamino)butanoyl]amino]propanoic acid

Systemtic Name: 3-(1H-indol-3-yl)-2-[[3-methyl-2-(3-oxidanylidenebutanethioylamino)butanoyl]amino]propanoic acid Openeye Name: 3-(1H-indol-3-yl)-2-[[3-methyl-2-(3-oxobutanethioylamino)butanoyl]amino]propanoic acid CAS Name: 3-(1H-indol-3-yl)-2-[[3-methyl-1-oxo-2-[(3-oxo-1-sulfanylidenebutyl)amino]butyl]amino]propanoic acid IUPAC Name: 3-(1H-indol-3-yl)-2-[[3-methyl-2-(3-oxobutanethioylamino)butanoyl]amino]propanoic acid Traditional Name: 3-(1H-indol-3-yl)-2-[[2-(3-ketobutanethioylamino)-3-methyl-butanoyl]amino]propionic acid Formula: C20H25N3O4S MolecularWeight: 403.4952

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=S)CC(=O)C

Isomeric SMILES

CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=S)CC(=O)C

InChI

InChI=1S/C20H25N3O4S/c1-11(2)18(23-17(28)8-12(3)24)19(25)22-16(20(26)27)9-13-10-21-15-7-5-4-6-14(13)15/h4-7,10-11,16,18,21H,8-9H2,1-3H3,(H,22,25)(H,23,28)(H,26,27)