2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid

C8H14N2O6S — CID 2051307

IUPAC2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C8H14N2O6S/c11-7(8(12)13)10-3-1-9(2-4-10)5-6-17(14,15)16/h1-6H2,(H,12,13)(H,14,15,16)
InChIKeyHMANJEZYNHYGNO-UHFFFAOYSA-N
MW266.27 g/mol
LogP-1.90
Rot. Bonds3

About 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid

2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid (PubChem CID 2051307) has the molecular formula C8H14N2O6S and a molecular weight of 266.27 g/mol. Its IUPAC name is 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid
PubChem CID2051307
Molecular FormulaC8H14N2O6S
Molecular Weight266.27 g/mol
Exact Mass266.06
IUPAC Name2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid
SMILESO=C(O)C(=O)N1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C8H14N2O6S/c11-7(8(12)13)10-3-1-9(2-4-10)5-6-17(14,15)16/h1-6H2,(H,12,13)(H,14,15,16)
InChIKeyHMANJEZYNHYGNO-UHFFFAOYSA-N
XLogP-1.90
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 5-1.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid?
The IUPAC name of 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid (CID 2051307) is 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid?
The canonical SMILES for 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid is O=C(O)C(=O)N1CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid?
The InChIKey is HMANJEZYNHYGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6S/c11-7(8(12)13)10-3-1-9(2-4-10)5-6-17(14,15)16/h1-6H2,(H,12,13)(H,14,15,16).
What are the key properties of 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid?
2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid has a molecular weight of 266.27 g/mol, XLogP of -1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid is sourced from PubChem (CID 2051307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).