(2S)-2-acetamido-N-(2-dimethylaminoethyl)-3-(3-nitrophenyl)sulfanyl-N-(phenylmethyl)propanamide

Systemtic Name: (2S)-2-acetamido-N-(2-dimethylaminoethyl)-3-(3-nitrophenyl)sulfanyl-N-(phenylmethyl)propanamide Openeye Name: (2S)-2-acetamido-N-benzyl-N-(2-dimethylaminoethyl)-3-(3-nitrophenyl)sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-(2-dimethylaminoethyl)-3-[(3-nitrophenyl)thio]-N-(phenylmethyl)propanamide IUPAC Name: (2S)-2-acetamido-N-benzyl-N-(2-dimethylaminoethyl)-3-(3-nitrophenyl)sulfanylpropanamide Traditional Name: (2S)-2-acetamido-N-benzyl-N-(2-dimethylaminoethyl)-3-[(3-nitrophenyl)thio]propionamide Formula: C22H28N4O4S MolecularWeight: 444.54712

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)N(CCN(C)C)CC2=CC=CC=C2

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC=CC(=C1)[N+](=O)[O-])C(=O)N(CCN(C)C)CC2=CC=CC=C2

InChI

InChI=1S/C22H28N4O4S/c1-17(27)23-21(16-31-20-11-7-10-19(14-20)26(29)30)22(28)25(13-12-24(2)3)15-18-8-5-4-6-9-18/h4-11,14,21H,12-13,15-16H2,1-3H3,(H,23,27)/t21-/m1/s1