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

C27H35NO6S2 — CID 139338989

IUPAC2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2CCc2cc(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)/t21-,23-/m0/s1
InChIKeyCLPXDWOTNKSCIK-GMAHTHKFSA-N
MW533.71 g/mol
LogP4.59
Rot. Bonds10

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

2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 139338989) has the molecular formula C27H35NO6S2 and a molecular weight of 533.71 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID139338989
Molecular FormulaC27H35NO6S2
Molecular Weight533.71 g/mol
Exact Mass533.19
IUPAC Name2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid
SMILESCSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2CCc2cc(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)/t21-,23-/m0/s1
InChIKeyCLPXDWOTNKSCIK-GMAHTHKFSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid (CID 139338989) is 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is CSc1ccc(C(=O)[C@H]2CN(S(C)(=O)=O)C[C@@H]2CCc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CLPXDWOTNKSCIK-GMAHTHKFSA-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)/t21-,23-/m0/s1.
What are the key properties of 2-[2,6-dimethyl-4-[2-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-dimethyl-4-[2-[(3R,4R)-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-[(3R,4R)-4-(4-methylsulfanylbenzoyl)-1-methylsulfonylpyrrolidin-3-yl]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 139338989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).