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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30N2O4S2/c1-4-5-6-17(24)14-8-7-13(11-16(23)21(26)27)18(12(2)28)19(14)20(25)15(22)9-10-29-3/h7-8,15-16H,4-6,9-11,22-23H2,1-3H3,(H,26,27)