8-[8-[[(2S)-2-(8-azanyloctanoylamino)-4-methylsulfanyl-butanoyl]amino]octanoylamino]octanoic acid

Systemtic Name: 8-[8-[[(2S)-2-(8-azanyloctanoylamino)-4-methylsulfanyl-butanoyl]amino]octanoylamino]octanoic acid Openeye Name: 8-[8-[[(2S)-2-(8-aminooctanoylamino)-4-methylsulfanyl-butanoyl]amino]octanoylamino]octanoic acid CAS Name: 8-[[8-[[(2S)-2-[(8-amino-1-oxooctyl)amino]-4-(methylthio)-1-oxobutyl]amino]-1-oxooctyl]amino]octanoic acid IUPAC Name: 8-[8-[[(2S)-2-(8-aminooctanoylamino)-4-methylsulfanylbutanoyl]amino]octanoylamino]octanoic acid Traditional Name: 8-[8-[[(2S)-2-(8-aminooctanoylamino)-4-(methylthio)butanoyl]amino]octanoylamino]caprylic acid Formula: C29H56N4O5S MolecularWeight: 572.84374

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Descriptors Computed from Structure

Canonical SMILES:

CSCCC(C(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)NC(=O)CCCCCCCN

Isomeric SMILES

CSCC[C@@H](C(=O)NCCCCCCCC(=O)NCCCCCCCC(=O)O)NC(=O)CCCCCCCN

InChI

InChI=1S/C29H56N4O5S/c1-39-24-20-25(33-27(35)18-12-5-2-8-14-21-30)29(38)32-23-16-10-3-6-11-17-26(34)31-22-15-9-4-7-13-19-28(36)37/h25H,2-24,30H2,1H3,(H,31,34)(H,32,38)(H,33,35)(H,36,37)/t25-/m0/s1