(2S)-2-acetamido-N-(1-adamantyl)-3-(3-chloranyl-4-methyl-phenyl)sulfanyl-propanamide

Systemtic Name: (2S)-2-acetamido-N-(1-adamantyl)-3-(3-chloranyl-4-methyl-phenyl)sulfanyl-propanamide Openeye Name: (2S)-2-acetamido-N-(1-adamantyl)-3-(3-chloro-4-methyl-phenyl)sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-(1-adamantyl)-3-[(3-chloro-4-methylphenyl)thio]propanamide IUPAC Name: (2S)-2-acetamido-N-(1-adamantyl)-3-(3-chloro-4-methylphenyl)sulfanylpropanamide Traditional Name: (2S)-2-acetamido-N-(1-adamantyl)-3-[(3-chloro-4-methyl-phenyl)thio]propionamide Formula: C22H29ClN2O2S MolecularWeight: 420.99586

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)SCC(C(=O)NC23CC4CC(C2)CC(C4)C3)NC(=O)C)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)SC[C@H](C(=O)NC23CC4CC(C2)CC(C4)C3)NC(=O)C)Cl

InChI

InChI=1S/C22H29ClN2O2S/c1-13-3-4-18(8-19(13)23)28-12-20(24-14(2)26)21(27)25-22-9-15-5-16(10-22)7-17(6-15)11-22/h3-4,8,15-17,20H,5-7,9-12H2,1-2H3,(H,24,26)(H,25,27)/t15?,16?,17?,20-,22?/m1/s1