3-[[3-[(4-nonylphenyl)-(6-oxidanylideneoxan-2-yl)methyl]sulfanylphenyl]methylamino]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[[3-[(4-nonylphenyl)-(6-oxidanylideneoxan-2-yl)methyl]sulfanylphenyl]methylamino]-3-oxidanylidene-propanoic acid Openeye Name: 3-[[3-[(4-nonylphenyl)-(6-oxotetrahydropyran-2-yl)methyl]sulfanylphenyl]methylamino]-3-oxo-propanoic acid CAS Name: 3-[[3-[[(4-nonylphenyl)-(6-oxo-2-oxanyl)methyl]thio]phenyl]methylamino]-3-oxopropanoic acid IUPAC Name: 3-[[3-[(4-nonylphenyl)-(6-oxooxan-2-yl)methyl]sulfanylphenyl]methylamino]-3-oxopropanoic acid Traditional Name: 3-keto-3-[[3-[[(6-ketotetrahydropyran-2-yl)-(4-nonylphenyl)methyl]thio]benzyl]amino]propionic acid Formula: C31H41NO5S MolecularWeight: 539.72594

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC1=CC=C(C=C1)C(C2CCCC(=O)O2)SC3=CC=CC(=C3)CNC(=O)CC(=O)O

Isomeric SMILES

CCCCCCCCCC1=CC=C(C=C1)C(C2CCCC(=O)O2)SC3=CC=CC(=C3)CNC(=O)CC(=O)O

InChI

InChI=1S/C31H41NO5S/c1-2-3-4-5-6-7-8-11-23-16-18-25(19-17-23)31(27-14-10-15-30(36)37-27)38-26-13-9-12-24(20-26)22-32-28(33)21-29(34)35/h9,12-13,16-20,27,31H,2-8,10-11,14-15,21-22H2,1H3,(H,32,33)(H,34,35)