4-[[2-(4-chlorophenyl)sulfanyl-2-methyl-propanoyl]amino]adamantane-1-carboxylic acid

Systemtic Name: 4-[[2-(4-chlorophenyl)sulfanyl-2-methyl-propanoyl]amino]adamantane-1-carboxylic acid Openeye Name: 4-[[2-(4-chlorophenyl)sulfanyl-2-methyl-propanoyl]amino]adamantane-1-carboxylic acid CAS Name: 4-[[2-[(4-chlorophenyl)thio]-2-methyl-1-oxopropyl]amino]-1-adamantanecarboxylic acid IUPAC Name: 4-[[2-(4-chlorophenyl)sulfanyl-2-methylpropanoyl]amino]adamantane-1-carboxylic acid Traditional Name: 4-[[2-[(4-chlorophenyl)thio]-2-methyl-propanoyl]amino]adamantane-1-carboxylic acid Formula: C21H26ClNO3S MolecularWeight: 407.95404

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)O)SC4=CC=C(C=C4)Cl

Isomeric SMILES

CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)C(=O)O)SC4=CC=C(C=C4)Cl

InChI

InChI=1S/C21H26ClNO3S/c1-20(2,27-16-5-3-15(22)4-6-16)18(24)23-17-13-7-12-8-14(17)11-21(9-12,10-13)19(25)26/h3-6,12-14,17H,7-11H2,1-2H3,(H,23,24)(H,25,26)