2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

C27H35NO6S2 — CID 139338943

IUPAC2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(S(C)(=O)=O)CC2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C27H35NO6S2/c1-17-13-19(14-18(2)25(17)34-27(3,4)26(30)31)7-8-21-15-28(36(6,32)33)16-23(21)24(29)20-9-11-22(35-5)12-10-20/h9-14,21,23H,7-8,15-16H2,1-6H3,(H,30,31)
InChIKeyCLPXDWOTNKSCIK-UHFFFAOYSA-N
MW533.71 g/mol
LogP4.59
Rot. Bonds10

About 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid

2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 139338943) has the molecular formula C27H35NO6S2 and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID139338943
Molecular FormulaC27H35NO6S2
Molecular Weight533.71 g/mol
Exact Mass533.19
IUPAC Name2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)C2CN(S(C)(=O)=O)CC2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1
InChIInChI=1S/C27H35NO6S2/c1-17-13-19(14-18(2)25(17)34-27(3,4)26(30)31)7-8-21-15-28(36(6,32)33)16-23(21)24(29)20-9-11-22(35-5)12-10-20/h9-14,21,23H,7-8,15-16H2,1-6H3,(H,30,31)
InChIKeyCLPXDWOTNKSCIK-UHFFFAOYSA-N
XLogP4.59
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.71
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-[(3S,4S)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338936
2-[4-[2-[(3R)-1-cyclopentyloxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 153013703
methyl 2-[4-[2-[(3R)-1-(2-methoxyethyl)-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 145439804
ethyl 2-[4-[2-[(3R)-1-acetyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoate
CID 146606282
3-[2,6-dimethyl-4-[2-[(3S,4S)-4-(4-methylsulfanylbenzoyl)-1-(oxetan-3-yl)pyrrolidin-3-yl]ethyl]phenoxy]-3-methylbutan-2-one
CID 158672138
phenyl (3R,4R)-3-[2-[3,5-dimethyl-4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 162250041
phenyl (3S,4S)-3-[2-[3,5-dimethyl-4-(2-methyl-1-oxo-1-propan-2-yloxypropan-2-yl)oxyphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 139338982
2-[2,6-dimethyl-4-[(3S)-1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 139339444
3-methylbutyl (3R,4R)-3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 153411965
3-methylbutyl 3-[2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxy-3,5-dimethylphenyl]ethyl]-4-(4-methylsulfanylbenzoyl)pyrrolidine-1-carboxylate
CID 145439793
2-[2,6-dimethyl-4-[(1S,2S)-2-(4-methylsulfanylbenzoyl)cyclopentyl]phenoxy]-2-methylpropanoic acid
CID 159779236
2-[4-[(3S,4R)-1-ethoxycarbonyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-2,6-dimethylphenoxy]-2-methylpropanoic acid
CID 139338999

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 139338943) is 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)C2CN(S(C)(=O)=O)CC2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CLPXDWOTNKSCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO6S2/c1-17-13-19(14-18(2)25(17)34-27(3,4)26(30)31)7-8-21-15-28(36(6,32)33)16-23(21)24(29)20-9-11-22(35-5)12-10-20/h9-14,21,23H,7-8,15-16H2,1-6H3,(H,30,31).
What are the key properties of 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 533.71 g/mol, XLogP of 4.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[2-[4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).