1,3-bis(azanyl)-2-butanoyl-4-(4-methylsulfonylphenyl)-2-oxidanyl-cyclohexane-1-carboxylic acid

Systemtic Name: 1,3-bis(azanyl)-2-butanoyl-4-(4-methylsulfonylphenyl)-2-oxidanyl-cyclohexane-1-carboxylic acid Openeye Name: 1,3-diamino-2-butanoyl-2-hydroxy-4-(4-methylsulfonylphenyl)cyclohexanecarboxylic acid CAS Name: 1,3-diamino-2-hydroxy-4-(4-methylsulfonylphenyl)-2-(1-oxobutyl)-1-cyclohexanecarboxylic acid IUPAC Name: 1,3-diamino-2-butanoyl-2-hydroxy-4-(4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid Traditional Name: 1,3-diamino-2-butyryl-2-hydroxy-4-(4-mesylphenyl)cyclohexanecarboxylic acid Formula: C18H26N2O6S MolecularWeight: 398.47384

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1(C(C(CCC1(C(=O)O)N)C2=CC=C(C=C2)S(=O)(=O)C)N)O

Isomeric SMILES

CCCC(=O)C1(C(C(CCC1(C(=O)O)N)C2=CC=C(C=C2)S(=O)(=O)C)N)O

InChI

InChI=1S/C18H26N2O6S/c1-3-4-14(21)18(24)15(19)13(9-10-17(18,20)16(22)23)11-5-7-12(8-6-11)27(2,25)26/h5-8,13,15,24H,3-4,9-10,19-20H2,1-2H3,(H,22,23)