3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid

C13H24N2O5S — CID 63133758

IUPAC3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H24N2O5S/c1-4-8-21(19,20)14-10(2)11(16)15-7-5-6-13(3,9-15)12(17)18/h10,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyJBBQJQZQVBLXDE-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.42
Rot. Bonds6

About 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid

3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid (PubChem CID 63133758) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid
PubChem CID63133758
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N1CCCC(C)(C(=O)O)C1
InChIInChI=1S/C13H24N2O5S/c1-4-8-21(19,20)14-10(2)11(16)15-7-5-6-13(3,9-15)12(17)18/h10,14H,4-9H2,1-3H3,(H,17,18)
InChIKeyJBBQJQZQVBLXDE-UHFFFAOYSA-N
XLogP0.42
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethyl-1-[2-(propylsulfonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 63144412
2-ethyl-1-[2-(propylsulfonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 83058184
1-(2-ethylbutanoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133956
N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)ethanesulfonamide
CID 112687583
1-[2-(aminomethyl)butanoyl]-3-methylpiperidine-3-carboxylic acid
CID 65228066
1-(3-ethylpentan-3-ylcarbamoyl)-3-methylpiperidine-3-carboxylic acid
CID 65042596
3-methyl-1-[methyl(propyl)carbamoyl]piperidine-3-carboxylic acid
CID 63136057
1-(3-amino-2-methoxypropanoyl)-3-methylpiperidine-3-carboxylic acid
CID 114145091
3-methyl-1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidine-3-carboxylic acid
CID 64643431
3-methyl-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 63137697
3-methyl-1-(2-methylbutylcarbamoyl)piperidine-3-carboxylic acid
CID 55165506
3-methyl-1-(2-methylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 63135714

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid (CID 63133758) is 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid is CCCS(=O)(=O)NC(C)C(=O)N1CCCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is JBBQJQZQVBLXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-4-8-21(19,20)14-10(2)11(16)15-7-5-6-13(3,9-15)12(17)18/h10,14H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid?
3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 320.41 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 63133758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).