4-methylsulfanyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]butanoic acid

Systemtic Name: 4-methylsulfanyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]butanoic acid Openeye Name: 4-methylsulfanyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]butanoic acid CAS Name: 4-(methylthio)-2-[[(9E,12E)-1-oxooctadeca-9,12-dienyl]amino]butanoic acid IUPAC Name: 4-methylsulfanyl-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]butanoic acid Traditional Name: 4-(methylthio)-2-[[(9E,12E)-octadeca-9,12-dienoyl]amino]butyric acid Formula: C23H41NO3S MolecularWeight: 411.64154

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CCC=CCCCCCCCC(=O)NC(CCSC)C(=O)O

Isomeric SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)NC(CCSC)C(=O)O

InChI

InChI=1S/C23H41NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20-28-2/h7-8,10-11,21H,3-6,9,12-20H2,1-2H3,(H,24,25)(H,26,27)/b8-7+,11-10+