4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid

C24H30N2O6S — CID 71207235

IUPAC4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1C[C@@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H30N2O6S/c1-5-22(27)26-13-19(25-33(30,31)23-16(3)10-15(2)11-17(23)4)12-20(26)14-32-21-8-6-18(7-9-21)24(28)29/h6-11,19-20,25H,5,12-14H2,1-4H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyXYQSRNKTHSDXAC-PMACEKPBSA-N
MW474.58 g/mol
LogP3.05
Rot. Bonds8

About 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid

4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 71207235) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
PubChem CID71207235
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid
SMILESCCC(=O)N1C[C@@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C[C@H]1COc1ccc(C(=O)O)cc1
InChIInChI=1S/C24H30N2O6S/c1-5-22(27)26-13-19(25-33(30,31)23-16(3)10-15(2)11-17(23)4)12-20(26)14-32-21-8-6-18(7-9-21)24(28)29/h6-11,19-20,25H,5,12-14H2,1-4H3,(H,28,29)/t19-,20-/m0/s1
InChIKeyXYQSRNKTHSDXAC-PMACEKPBSA-N
XLogP3.05
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid (CID 71207235) is 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid is CCC(=O)N1C[C@@H](NS(=O)(=O)c2c(C)cc(C)cc2C)C[C@H]1COc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
The InChIKey is XYQSRNKTHSDXAC-PMACEKPBSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-5-22(27)26-13-19(25-33(30,31)23-16(3)10-15(2)11-17(23)4)12-20(26)14-32-21-8-6-18(7-9-21)24(28)29/h6-11,19-20,25H,5,12-14H2,1-4H3,(H,28,29)/t19-,20-/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid?
4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 474.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-propanoyl-4-[(2,4,6-trimethylphenyl)sulfonylamino]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 71207235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).