2-[(3-methoxycarbonyl-4-methylsulfanyl-phenyl)-[3-(4-octadecoxyphenyl)propanoyl]amino]ethanoic acid

Systemtic Name: 2-[(3-methoxycarbonyl-4-methylsulfanyl-phenyl)-[3-(4-octadecoxyphenyl)propanoyl]amino]ethanoic acid Openeye Name: 2-[3-methoxycarbonyl-4-methylsulfanyl-N-[3-(4-octadecoxyphenyl)propanoyl]anilino]acetic acid CAS Name: 2-[3-methoxycarbonyl-4-(methylthio)-N-[3-(4-octadecoxyphenyl)-1-oxopropyl]anilino]acetic acid IUPAC Name: 2-[3-methoxycarbonyl-4-methylsulfanyl-N-[3-(4-octadecoxyphenyl)propanoyl]anilino]acetic acid Traditional Name: 2-[3-carbomethoxy-4-(methylthio)-N-[3-(4-stearyloxyphenyl)propanoyl]anilino]acetic acid Formula: C38H57NO6S MolecularWeight: 655.92728

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)N(CC(=O)O)C2=CC(=C(C=C2)SC)C(=O)OC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)CCC(=O)N(CC(=O)O)C2=CC(=C(C=C2)SC)C(=O)OC

InChI

InChI=1S/C38H57NO6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28-45-33-24-20-31(21-25-33)22-27-36(40)39(30-37(41)42)32-23-26-35(46-3)34(29-32)38(43)44-2/h20-21,23-26,29H,4-19,22,27-28,30H2,1-3H3,(H,41,42)