2-azanyl-3-[3-(2-azanyl-4-methylsulfanyl-butanoyl)-2-ethanethioyl-4-(3-methylbutanoyl)phenyl]propanoic acid

Systemtic Name: 2-azanyl-3-[3-(2-azanyl-4-methylsulfanyl-butanoyl)-2-ethanethioyl-4-(3-methylbutanoyl)phenyl]propanoic acid Openeye Name: 2-amino-3-[3-(2-amino-4-methylsulfanyl-butanoyl)-2-ethanethioyl-4-(3-methylbutanoyl)phenyl]propanoic acid CAS Name: 2-amino-3-[3-[2-amino-4-(methylthio)-1-oxobutyl]-4-(3-methyl-1-oxobutyl)-2-(1-sulfanylideneethyl)phenyl]propanoic acid IUPAC Name: 2-amino-3-[3-(2-amino-4-methylsulfanylbutanoyl)-2-ethanethioyl-4-(3-methylbutanoyl)phenyl]propanoic acid Traditional Name: 2-amino-3-[3-[2-amino-4-(methylthio)butanoyl]-4-isovaleryl-2-thioacetyl-phenyl]propionic acid Formula: C21H30N2O4S2 MolecularWeight: 438.6039

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)C1=C(C(=C(C=C1)CC(C(=O)O)N)C(=S)C)C(=O)C(CCSC)N

Isomeric SMILES

CC(C)CC(=O)C1=C(C(=C(C=C1)CC(C(=O)O)N)C(=S)C)C(=O)C(CCSC)N

InChI

InChI=1S/C21H30N2O4S2/c1-11(2)9-17(24)14-6-5-13(10-16(23)21(26)27)18(12(3)28)19(14)20(25)15(22)7-8-29-4/h5-6,11,15-16H,7-10,22-23H2,1-4H3,(H,26,27)