4-[3,5-dimethoxy-2-(9-phosphonononanoylamino)phenyl]sulfanylbutanoic acid

Systemtic Name: 4-[3,5-dimethoxy-2-(9-phosphonononanoylamino)phenyl]sulfanylbutanoic acid Openeye Name: 4-[3,5-dimethoxy-2-(9-phosphonononanoylamino)phenyl]sulfanylbutanoic acid CAS Name: 4-[[3,5-dimethoxy-2-[(1-oxo-9-phosphonononyl)amino]phenyl]thio]butanoic acid IUPAC Name: 4-[3,5-dimethoxy-2-(9-phosphonononanoylamino)phenyl]sulfanylbutanoic acid Traditional Name: 4-[[3,5-dimethoxy-2-(9-phosphonononanoylamino)phenyl]thio]butyric acid Formula: C21H34NO8PS MolecularWeight: 491.535321

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C(=C1)SCCCC(=O)O)NC(=O)CCCCCCCCP(=O)(O)O)OC

Isomeric SMILES

COC1=CC(=C(C(=C1)SCCCC(=O)O)NC(=O)CCCCCCCCP(=O)(O)O)OC

InChI

InChI=1S/C21H34NO8PS/c1-29-16-14-17(30-2)21(18(15-16)32-13-9-11-20(24)25)22-19(23)10-7-5-3-4-6-8-12-31(26,27)28/h14-15H,3-13H2,1-2H3,(H,22,23)(H,24,25)(H2,26,27,28)