3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid

C13H24N2O5S — CID 64643622

IUPAC3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O5S/c1-10(9-21(2,19)20)14-13(18)15-7-3-4-11(8-15)5-6-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyDTWVZPLDPVQLAC-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.71
Rot. Bonds6

About 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid

3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid (PubChem CID 64643622) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
PubChem CID64643622
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
SMILESCC(CS(C)(=O)=O)NC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C13H24N2O5S/c1-10(9-21(2,19)20)14-13(18)15-7-3-4-11(8-15)5-6-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyDTWVZPLDPVQLAC-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(hexan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62199708
3-[1-[1-(dimethylamino)propan-2-ylcarbamoyl]piperidin-3-yl]propanoic acid
CID 82938050
N-(1-methylsulfonylpropan-2-yl)pyrrolidine-1-carboxamide
CID 115626187
N-(1-methylsulfonylpropan-2-yl)piperidine-1-carboxamide
CID 115626185
3-[1-(hex-1-yn-3-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 106232462
3-[1-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]piperidin-3-yl]propanoic acid
CID 106283258
3-[1-(3-methylbut-2-enylcarbamoyl)piperidin-3-yl]propanoic acid
CID 106191160
2-[1-(pentan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690824
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166
5-[(3-hydroxypiperidine-1-carbonyl)amino]hexanoic acid
CID 82848661
3-[1-(cyclobutylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62414233
(3S)-3-methyl-N-[(2S)-4-methylsulfonylbutan-2-yl]piperidine-1-carboxamide
CID 97108959

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid (CID 64643622) is 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid is CC(CS(C)(=O)=O)NC(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid?
The InChIKey is DTWVZPLDPVQLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-10(9-21(2,19)20)14-13(18)15-7-3-4-11(8-15)5-6-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid?
3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-methylsulfonylpropan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 64643622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).