3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid

C12H22N2O3S — CID 43522056

IUPAC3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid
SMILESCC(C)SCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3S/c1-10(2)18-9-11(15)14-7-5-13(6-8-14)4-3-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyMSNKYSATGVZMDP-UHFFFAOYSA-N
MW274.39 g/mol
LogP0.75
Rot. Bonds6

About 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid

3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid (PubChem CID 43522056) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid
PubChem CID43522056
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid
SMILESCC(C)SCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C12H22N2O3S/c1-10(2)18-9-11(15)14-7-5-13(6-8-14)4-3-12(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyMSNKYSATGVZMDP-UHFFFAOYSA-N
XLogP0.75
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid (CID 43522056) is 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid is CC(C)SCC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The InChIKey is MSNKYSATGVZMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-10(2)18-9-11(15)14-7-5-13(6-8-14)4-3-12(16)17/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid?
3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid has a molecular weight of 274.39 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propan-2-ylsulfanylacetyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).