5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid

C10H16N2O4S — CID 107432944

IUPAC5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
SMILESCC(C)SCC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-6(2)17-5-9(14)12-4-8(13)11-3-7(12)10(15)16/h6-7H,3-5H2,1-2H3,(H,11,13)(H,15,16)
InChIKeyBZFLFGWEBZCECL-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.46
Rot. Bonds4

About 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid

5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid (PubChem CID 107432944) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
PubChem CID107432944
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid
SMILESCC(C)SCC(=O)N1CC(=O)NCC1C(=O)O
InChIInChI=1S/C10H16N2O4S/c1-6(2)17-5-9(14)12-4-8(13)11-3-7(12)10(15)16/h6-7H,3-5H2,1-2H3,(H,11,13)(H,15,16)
InChIKeyBZFLFGWEBZCECL-UHFFFAOYSA-N
XLogP-0.46
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-octanoyl-5-oxopiperazine-2-carboxylic acid
CID 107432834
1-(2-methylpropoxycarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107435066
1-[2-(4-fluorophenyl)sulfanylacetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432996
1-(2-methylsulfanylpropylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107439258
5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432749
1-(hexan-2-ylcarbamoyl)-5-oxopiperazine-2-carboxylic acid
CID 107438610
1-[2-(carbamoylamino)propanoyl]-5-oxopiperazine-2-carboxylic acid
CID 107432994
5-oxo-1-(2,3,3-trimethylbutylcarbamoyl)piperazine-2-carboxylic acid
CID 107439163
1-(cyclopropanecarbonyl)-5-oxopiperazine-2-carboxylic acid
CID 107432929
1-[2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432868
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432921
1-[2-(carbamoylamino)-4-methylpentanoyl]-5-oxopiperazine-2-carboxylic acid
CID 107432952

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid (CID 107432944) is 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid is CC(C)SCC(=O)N1CC(=O)NCC1C(=O)O.
What is the InChIKey of 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid?
The InChIKey is BZFLFGWEBZCECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-6(2)17-5-9(14)12-4-8(13)11-3-7(12)10(15)16/h6-7H,3-5H2,1-2H3,(H,11,13)(H,15,16).
What are the key properties of 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid?
5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid has a molecular weight of 260.31 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-(2-propan-2-ylsulfanylacetyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 107432944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).