3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid

C15H26N2O5S — CID 125149445

IUPAC3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)N2CCCC[C@H]2CCC(=O)O)C1
InChIInChI=1S/C15H26N2O5S/c1-23(21,22)16-9-4-5-12(11-16)15(20)17-10-3-2-6-13(17)7-8-14(18)19/h12-13H,2-11H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyVYGHOTDOWLUAOE-STQMWFEESA-N
MW346.45 g/mol
LogP0.90
Rot. Bonds5

About 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid

3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid (PubChem CID 125149445) has the molecular formula C15H26N2O5S and a molecular weight of 346.45 g/mol. Its IUPAC name is 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid
PubChem CID125149445
Molecular FormulaC15H26N2O5S
Molecular Weight346.45 g/mol
Exact Mass346.16
IUPAC Name3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid
SMILESCS(=O)(=O)N1CCC[C@H](C(=O)N2CCCC[C@H]2CCC(=O)O)C1
InChIInChI=1S/C15H26N2O5S/c1-23(21,22)16-9-4-5-12(11-16)15(20)17-10-3-2-6-13(17)7-8-14(18)19/h12-13H,2-11H2,1H3,(H,18,19)/t12-,13-/m0/s1
InChIKeyVYGHOTDOWLUAOE-STQMWFEESA-N
XLogP0.90
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-2-methylpiperidin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 35522626
1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43355611
[2-(2-hydroxyethyl)piperidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 60741388
azepan-1-yl-(1-methylsulfonylpiperidin-3-yl)methanone
CID 45153724
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 66261063
3-[1-(2-methylpiperidine-4-carbonyl)piperidin-2-yl]propanoic acid
CID 106739919
(2S)-4-hydroxy-1-(1-methylsulfonylpiperidine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 61151967
1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 43355832
(3S)-1-(1-methylsulfonylpiperidine-3-carbonyl)piperidine-3-carboxylic acid
CID 81120769
1-(1-ethylsulfonylpiperidine-3-carbonyl)piperidine-2-carboxylic acid
CID 119137754
5-[(1-methylsulfonylpiperidine-3-carbonyl)amino]pentanoic acid
CID 62032860
1-(1-methylsulfonylpiperidin-3-yl)ethanone
CID 59841135

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid (CID 125149445) is 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid is CS(=O)(=O)N1CCC[C@H](C(=O)N2CCCC[C@H]2CCC(=O)O)C1.
What is the InChIKey of 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid?
The InChIKey is VYGHOTDOWLUAOE-STQMWFEESA-N. The full InChI is InChI=1S/C15H26N2O5S/c1-23(21,22)16-9-4-5-12(11-16)15(20)17-10-3-2-6-13(17)7-8-14(18)19/h12-13H,2-11H2,1H3,(H,18,19)/t12-,13-/m0/s1.
What are the key properties of 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid?
3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid has a molecular weight of 346.45 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(3S)-1-methylsulfonylpiperidine-3-carbonyl]piperidin-2-yl]propanoic acid is sourced from PubChem (CID 125149445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).