2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid

C11H22N2O4S — CID 58297268

IUPAC2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid
SMILESCN(C1CCN(S(C)(=O)=O)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-11(2,10(14)15)12(3)9-5-7-13(8-6-9)18(4,16)17/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyYHBMRXRUKLRIQK-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.21
Rot. Bonds4

About 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid

2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid (PubChem CID 58297268) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid
PubChem CID58297268
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid
SMILESCN(C1CCN(S(C)(=O)=O)CC1)C(C)(C)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-11(2,10(14)15)12(3)9-5-7-13(8-6-9)18(4,16)17/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyYHBMRXRUKLRIQK-UHFFFAOYSA-N
XLogP0.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid (CID 58297268) is 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid is CN(C1CCN(S(C)(=O)=O)CC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid?
The InChIKey is YHBMRXRUKLRIQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,10(14)15)12(3)9-5-7-13(8-6-9)18(4,16)17/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid?
2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 58297268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).