(2S)-2-acetamido-N-(1-adamantyl)-3-(3-nitrophenyl)sulfanyl-propanamide

Systemtic Name: (2S)-2-acetamido-N-(1-adamantyl)-3-(3-nitrophenyl)sulfanyl-propanamide Openeye Name: (2S)-2-acetamido-N-(1-adamantyl)-3-(3-nitrophenyl)sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-(1-adamantyl)-3-[(3-nitrophenyl)thio]propanamide IUPAC Name: (2S)-2-acetamido-N-(1-adamantyl)-3-(3-nitrophenyl)sulfanylpropanamide Traditional Name: (2S)-2-acetamido-N-(1-adamantyl)-3-[(3-nitrophenyl)thio]propionamide Formula: C21H27N3O4S MolecularWeight: 417.52178

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)NC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)NC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C21H27N3O4S/c1-13(25)22-19(12-29-18-4-2-3-17(8-18)24(27)28)20(26)23-21-9-14-5-15(10-21)7-16(6-14)11-21/h2-4,8,14-16,19H,5-7,9-12H2,1H3,(H,22,25)(H,23,26)/t14?,15?,16?,19-,21?/m1/s1