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

C10H18N2O3S — CID 62317940

IUPAC2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
SMILESCSCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C10H18N2O3S/c1-8(10(14)15)11-3-5-12(6-4-11)9(13)7-16-2/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyZYOSMKKSOBIHJU-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.03
Rot. Bonds4

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

2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid (PubChem CID 62317940) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
PubChem CID62317940
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
SMILESCSCC(=O)N1CCN(C(C)C(=O)O)CC1
InChIInChI=1S/C10H18N2O3S/c1-8(10(14)15)11-3-5-12(6-4-11)9(13)7-16-2/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyZYOSMKKSOBIHJU-UHFFFAOYSA-N
XLogP-0.03
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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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Related Compounds

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2-[4-(3,4,4-trimethylpentanoyl)piperazin-1-yl]propanoic acid
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2-[4-(2-methylsulfanylethylcarbamoyl)piperazin-1-yl]propanoic acid
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2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanoic acid
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1-(azetidin-1-yl)-2-methylsulfanylethanone
CID 128928827
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanoic acid
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2-(4-methoxycarbonylpiperazin-1-yl)propanoic acid
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2-[4-(2,2-difluoroacetyl)piperazin-1-yl]propanoic acid
CID 103513248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid (CID 62317940) is 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid is CSCC(=O)N1CCN(C(C)C(=O)O)CC1.
What is the InChIKey of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
The InChIKey is ZYOSMKKSOBIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-8(10(14)15)11-3-5-12(6-4-11)9(13)7-16-2/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid?
2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid has a molecular weight of 246.33 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62317940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).