3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid

C11H22N2O4S — CID 81065565

IUPAC3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESCC1CCN(S(=O)(=O)NCC(C)CC(=O)O)CC1
InChIInChI=1S/C11H22N2O4S/c1-9-3-5-13(6-4-9)18(16,17)12-8-10(2)7-11(14)15/h9-10,12H,3-8H2,1-2H3,(H,14,15)
InChIKeySCCKSQKBLQQVIQ-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.66
Rot. Bonds6

About 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid

3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid (PubChem CID 81065565) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid
PubChem CID81065565
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid
SMILESCC1CCN(S(=O)(=O)NCC(C)CC(=O)O)CC1
InChIInChI=1S/C11H22N2O4S/c1-9-3-5-13(6-4-9)18(16,17)12-8-10(2)7-11(14)15/h9-10,12H,3-8H2,1-2H3,(H,14,15)
InChIKeySCCKSQKBLQQVIQ-UHFFFAOYSA-N
XLogP0.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid (CID 81065565) is 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid is CC1CCN(S(=O)(=O)NCC(C)CC(=O)O)CC1.
What is the InChIKey of 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid?
The InChIKey is SCCKSQKBLQQVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-9-3-5-13(6-4-9)18(16,17)12-8-10(2)7-11(14)15/h9-10,12H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid?
3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-methylpiperidin-1-yl)sulfonylamino]butanoic acid is sourced from PubChem (CID 81065565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).