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

C10H19N3O6S — CID 114462123

IUPAC3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
SMILESCCOC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C10H19N3O6S/c1-2-19-10(16)11-20(17,18)13-7-5-12(6-8-13)4-3-9(14)15/h2-8H2,1H3,(H,11,16)(H,14,15)
InChIKeyCFRJJYATHKACIL-UHFFFAOYSA-N
MW309.34 g/mol
LogP-0.93
Rot. Bonds6

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

3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid (PubChem CID 114462123) has the molecular formula C10H19N3O6S and a molecular weight of 309.34 g/mol. Its IUPAC name is 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
PubChem CID114462123
Molecular FormulaC10H19N3O6S
Molecular Weight309.34 g/mol
Exact Mass309.10
IUPAC Name3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid
SMILESCCOC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1
InChIInChI=1S/C10H19N3O6S/c1-2-19-10(16)11-20(17,18)13-7-5-12(6-8-13)4-3-9(14)15/h2-8H2,1H3,(H,11,16)(H,14,15)
InChIKeyCFRJJYATHKACIL-UHFFFAOYSA-N
XLogP-0.93
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid (CID 114462123) is 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid is CCOC(=O)NS(=O)(=O)N1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
The InChIKey is CFRJJYATHKACIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O6S/c1-2-19-10(16)11-20(17,18)13-7-5-12(6-8-13)4-3-9(14)15/h2-8H2,1H3,(H,11,16)(H,14,15).
What are the key properties of 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid?
3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid has a molecular weight of 309.34 g/mol, XLogP of -0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethoxycarbonylsulfamoyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 114462123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).