3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid

C11H20N2O3S — CID 43522108

IUPAC3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid
SMILESCSCCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-17-9-3-10(14)13-7-5-12(6-8-13)4-2-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyZBALYZZDBCHELV-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.36
Rot. Bonds6

About 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid

3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid (PubChem CID 43522108) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid
PubChem CID43522108
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid
SMILESCSCCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C11H20N2O3S/c1-17-9-3-10(14)13-7-5-12(6-8-13)4-2-11(15)16/h2-9H2,1H3,(H,15,16)
InChIKeyZBALYZZDBCHELV-UHFFFAOYSA-N
XLogP0.36
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(3-methylsulfanylpropanoyl)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-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid (CID 43522108) is 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid is CSCCC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid?
The InChIKey is ZBALYZZDBCHELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-17-9-3-10(14)13-7-5-12(6-8-13)4-2-11(15)16/h2-9H2,1H3,(H,15,16).
What are the key properties of 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid?
3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylsulfanylpropanoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).