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

C9H18N2O5S — CID 2760557

IUPAC3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C9H18N2O5S/c12-9(13)1-2-10-3-5-11(6-4-10)7-8-17(14,15)16/h1-8H2,(H,12,13)(H,14,15,16)
InChIKeyGLKXAOIUHGSAHJ-UHFFFAOYSA-N
MW266.32 g/mol
LogP-1.03
Rot. Bonds6

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

3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid (PubChem CID 2760557) has the molecular formula C9H18N2O5S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid
PubChem CID2760557
Molecular FormulaC9H18N2O5S
Molecular Weight266.32 g/mol
Exact Mass266.09
IUPAC Name3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C9H18N2O5S/c12-9(13)1-2-10-3-5-11(6-4-10)7-8-17(14,15)16/h1-8H2,(H,12,13)(H,14,15,16)
InChIKeyGLKXAOIUHGSAHJ-UHFFFAOYSA-N
XLogP-1.03
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid (CID 2760557) is 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
The InChIKey is GLKXAOIUHGSAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O5S/c12-9(13)1-2-10-3-5-11(6-4-10)7-8-17(14,15)16/h1-8H2,(H,12,13)(H,14,15,16).
What are the key properties of 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid has a molecular weight of 266.32 g/mol, XLogP of -1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 2760557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).