4-[2-(11-phosphonoundecanoylamino)phenyl]sulfanylbutanoic acid

Systemtic Name: 4-[2-(11-phosphonoundecanoylamino)phenyl]sulfanylbutanoic acid Openeye Name: 4-[2-(11-phosphonoundecanoylamino)phenyl]sulfanylbutanoic acid CAS Name: 4-[[2-[(1-oxo-11-phosphonoundecyl)amino]phenyl]thio]butanoic acid IUPAC Name: 4-[2-(11-phosphonoundecanoylamino)phenyl]sulfanylbutanoic acid Traditional Name: 4-[[2-(11-phosphonoundecanoylamino)phenyl]thio]butyric acid Formula: C21H34NO6PS MolecularWeight: 459.536521

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC(=O)CCCCCCCCCCP(=O)(O)O)SCCCC(=O)O

Isomeric SMILES

C1=CC=C(C(=C1)NC(=O)CCCCCCCCCCP(=O)(O)O)SCCCC(=O)O

InChI

InChI=1S/C21H34NO6PS/c23-20(14-7-5-3-1-2-4-6-10-16-29(26,27)28)22-18-12-8-9-13-19(18)30-17-11-15-21(24)25/h8-9,12-13H,1-7,10-11,14-17H2,(H,22,23)(H,24,25)(H2,26,27,28)