2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C23H37NO5S — CID 19751742

IUPAC2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCCCS(=O)(=O)CC(Cc1ccccc1OCCCCC1CCNCC1)C(=O)O
InChIInChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)18-21(23(25)26)17-20-9-4-5-10-22(20)29-15-7-6-8-19-11-13-24-14-12-19/h4-5,9-10,19,21,24H,2-3,6-8,11-18H2,1H3,(H,25,26)
InChIKeyZATZPUURDKKUAA-UHFFFAOYSA-N
MW439.62 g/mol
LogP3.69
Rot. Bonds14

About 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 19751742) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID19751742
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Name2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESCCCCS(=O)(=O)CC(Cc1ccccc1OCCCCC1CCNCC1)C(=O)O
InChIInChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)18-21(23(25)26)17-20-9-4-5-10-22(20)29-15-7-6-8-19-11-13-24-14-12-19/h4-5,9-10,19,21,24H,2-3,6-8,11-18H2,1H3,(H,25,26)
InChIKeyZATZPUURDKKUAA-UHFFFAOYSA-N
XLogP3.69
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 19751742) is 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is CCCCS(=O)(=O)CC(Cc1ccccc1OCCCCC1CCNCC1)C(=O)O.
What is the InChIKey of 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is ZATZPUURDKKUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-2-3-16-30(27,28)18-21(23(25)26)17-20-9-4-5-10-22(20)29-15-7-6-8-19-11-13-24-14-12-19/h4-5,9-10,19,21,24H,2-3,6-8,11-18H2,1H3,(H,25,26).
What are the key properties of 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 439.62 g/mol, XLogP of 3.69, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfonylmethyl)-3-[2-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 19751742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).