2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid

C13H26N2O4S — CID 61457807

IUPAC2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid
SMILESCC(C)N(C)CC1CCN(S(=O)(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-10(2)14(4)9-12-5-7-15(8-6-12)20(18,19)11(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyAENJXGKLRMOZFW-UHFFFAOYSA-N
MW306.43 g/mol
LogP0.84
Rot. Bonds6

About 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid

2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid (PubChem CID 61457807) has the molecular formula C13H26N2O4S and a molecular weight of 306.43 g/mol. Its IUPAC name is 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid
PubChem CID61457807
Molecular FormulaC13H26N2O4S
Molecular Weight306.43 g/mol
Exact Mass306.16
IUPAC Name2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid
SMILESCC(C)N(C)CC1CCN(S(=O)(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C13H26N2O4S/c1-10(2)14(4)9-12-5-7-15(8-6-12)20(18,19)11(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17)
InChIKeyAENJXGKLRMOZFW-UHFFFAOYSA-N
XLogP0.84
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
The IUPAC name of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid (CID 61457807) is 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid.
What is the SMILES notation for 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
The canonical SMILES for 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid is CC(C)N(C)CC1CCN(S(=O)(=O)C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
The InChIKey is AENJXGKLRMOZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O4S/c1-10(2)14(4)9-12-5-7-15(8-6-12)20(18,19)11(3)13(16)17/h10-12H,5-9H2,1-4H3,(H,16,17).
What are the key properties of 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid?
2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid has a molecular weight of 306.43 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]sulfonylpropanoic acid is sourced from PubChem (CID 61457807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).