4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid

C11H19NO6S — CID 43209966

IUPAC4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C11H19NO6S/c1-19(16,17)7-4-9(11(14)15)12-10(13)8-2-5-18-6-3-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyQQOLCWTYARTPFY-UHFFFAOYSA-N
MW293.34 g/mol
LogP-0.58
Rot. Bonds6

About 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid

4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid (PubChem CID 43209966) has the molecular formula C11H19NO6S and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid
PubChem CID43209966
Molecular FormulaC11H19NO6S
Molecular Weight293.34 g/mol
Exact Mass293.09
IUPAC Name4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)C1CCOCC1)C(=O)O
InChIInChI=1S/C11H19NO6S/c1-19(16,17)7-4-9(11(14)15)12-10(13)8-2-5-18-6-3-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyQQOLCWTYARTPFY-UHFFFAOYSA-N
XLogP-0.58
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 5-0.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid (CID 43209966) is 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid is CS(=O)(=O)CCC(NC(=O)C1CCOCC1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid?
The InChIKey is QQOLCWTYARTPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S/c1-19(16,17)7-4-9(11(14)15)12-10(13)8-2-5-18-6-3-8/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid?
4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid has a molecular weight of 293.34 g/mol, XLogP of -0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid is sourced from PubChem (CID 43209966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).