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

C10H18N2O3S — CID 43522107

IUPAC3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
SMILESCSCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O3S/c1-16-8-9(13)12-6-4-11(5-7-12)3-2-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyOJVJOSUWRYFACL-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.03
Rot. Bonds5

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

3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid (PubChem CID 43522107) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
PubChem CID43522107
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
SMILESCSCC(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O3S/c1-16-8-9(13)12-6-4-11(5-7-12)3-2-10(14)15/h2-8H2,1H3,(H,14,15)
InChIKeyOJVJOSUWRYFACL-UHFFFAOYSA-N
XLogP-0.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid (CID 43522107) is 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid is CSCC(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The InChIKey is OJVJOSUWRYFACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-16-8-9(13)12-6-4-11(5-7-12)3-2-10(14)15/h2-8H2,1H3,(H,14,15).
What are the key properties of 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid has a molecular weight of 246.33 g/mol, XLogP of -0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).