3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid

C11H15NO4S — CID 105354705

IUPAC3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C11H15NO4S/c1-8(2)10(11(13)14)17(15,16)7-9-3-5-12-6-4-9/h3-6,8,10H,7H2,1-2H3,(H,13,14)
InChIKeyOKURFENEIJHUCV-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.11
Rot. Bonds5

About 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid

3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid (PubChem CID 105354705) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
PubChem CID105354705
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
SMILESCC(C)C(C(=O)O)S(=O)(=O)Cc1ccncc1
InChIInChI=1S/C11H15NO4S/c1-8(2)10(11(13)14)17(15,16)7-9-3-5-12-6-4-9/h3-6,8,10H,7H2,1-2H3,(H,13,14)
InChIKeyOKURFENEIJHUCV-UHFFFAOYSA-N
XLogP1.11
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
The IUPAC name of 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid (CID 105354705) is 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
The canonical SMILES for 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid is CC(C)C(C(=O)O)S(=O)(=O)Cc1ccncc1.
What is the InChIKey of 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
The InChIKey is OKURFENEIJHUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8(2)10(11(13)14)17(15,16)7-9-3-5-12-6-4-9/h3-6,8,10H,7H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid?
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid is sourced from PubChem (CID 105354705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).