2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid

C11H20N2O5S — CID 114897648

IUPAC2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C11H20N2O5S/c1-3-8-19(17,18)13-6-4-12(5-7-13)10(14)9(2)11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyYZEJEPBTYZOMAN-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.41
Rot. Bonds5

About 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid

2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 114897648) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID114897648
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid
SMILESCCCS(=O)(=O)N1CCN(C(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C11H20N2O5S/c1-3-8-19(17,18)13-6-4-12(5-7-13)10(14)9(2)11(15)16/h9H,3-8H2,1-2H3,(H,15,16)
InChIKeyYZEJEPBTYZOMAN-UHFFFAOYSA-N
XLogP-0.41
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid (CID 114897648) is 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid is CCCS(=O)(=O)N1CCN(C(=O)C(C)C(=O)O)CC1.
What is the InChIKey of 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is YZEJEPBTYZOMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-3-8-19(17,18)13-6-4-12(5-7-13)10(14)9(2)11(15)16/h9H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid?
2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-(4-propylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 114897648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).