(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)sulfanyl-propanamide

Systemtic Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)sulfanyl-propanamide Openeye Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)sulfanyl-propanamide CAS Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-butylphenyl)thio]propanamide IUPAC Name: (2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-butylphenyl)sulfanylpropanamide Traditional Name: (2S)-2-acetamido-3-[(4-butylphenyl)thio]-N-piperonyl-propionamide Formula: C23H28N2O4S MolecularWeight: 428.54442

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)SCC(C(=O)NCC2=CC3=C(C=C2)OCO3)NC(=O)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)SC[C@H](C(=O)NCC2=CC3=C(C=C2)OCO3)NC(=O)C

InChI

InChI=1S/C23H28N2O4S/c1-3-4-5-17-6-9-19(10-7-17)30-14-20(25-16(2)26)23(27)24-13-18-8-11-21-22(12-18)29-15-28-21/h6-12,20H,3-5,13-15H2,1-2H3,(H,24,27)(H,25,26)/t20-/m1/s1