2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid

C13H26N2O4S — CID 65221418

IUPAC2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC1CC(C)CN(S(=O)(=O)NCC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-9(2)12(13(16)17)6-14-20(18,19)15-7-10(3)5-11(4)8-15/h9-12,14H,5-8H2,1-4H3,(H,16,17)
InChIKeyFXUIYGNEXDXQLP-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.16
Rot. Bonds6

About 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid

2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid (PubChem CID 65221418) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid
PubChem CID65221418
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid
SMILESCC1CC(C)CN(S(=O)(=O)NCC(C(=O)O)C(C)C)C1
InChIInChI=1S/C13H26N2O4S/c1-9(2)12(13(16)17)6-14-20(18,19)15-7-10(3)5-11(4)8-15/h9-12,14H,5-8H2,1-4H3,(H,16,17)
InChIKeyFXUIYGNEXDXQLP-UHFFFAOYSA-N
XLogP1.16
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid (CID 65221418) is 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid is CC1CC(C)CN(S(=O)(=O)NCC(C(=O)O)C(C)C)C1.
What is the InChIKey of 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
The InChIKey is FXUIYGNEXDXQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-9(2)12(13(16)17)6-14-20(18,19)15-7-10(3)5-11(4)8-15/h9-12,14H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid?
2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid has a molecular weight of 306.43 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dimethylpiperidin-1-yl)sulfonylamino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65221418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).