3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid

C13H24N2O5S — CID 43171213

IUPAC3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-9(2)11(13(17)18)14-12(16)10-6-5-7-15(8-10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyFOTJLPRJSCCHQZ-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.27
Rot. Bonds6

About 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid

3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid (PubChem CID 43171213) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
PubChem CID43171213
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-9(2)11(13(17)18)14-12(16)10-6-5-7-15(8-10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyFOTJLPRJSCCHQZ-UHFFFAOYSA-N
XLogP0.27
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 ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid (CID 43171213) is 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid is CCC(C)C(NC(=O)C1CCCN(S(C)(=O)=O)C1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
The InChIKey is FOTJLPRJSCCHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-4-9(2)11(13(17)18)14-12(16)10-6-5-7-15(8-10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid?
3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43171213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).