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

C9H16N2O6S — CID 2051309

IUPAC3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C9H16N2O6S/c12-8(7-9(13)14)11-3-1-10(2-4-11)5-6-18(15,16)17/h1-7H2,(H,13,14)(H,15,16,17)
InChIKeyAICGDFPBOORIIF-UHFFFAOYSA-N
MW280.30 g/mol
LogP-1.51
Rot. Bonds5

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

3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid (PubChem CID 2051309) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid
PubChem CID2051309
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CC(=O)N1CCN(CCS(=O)(=O)O)CC1
InChIInChI=1S/C9H16N2O6S/c12-8(7-9(13)14)11-3-1-10(2-4-11)5-6-18(15,16)17/h1-7H2,(H,13,14)(H,15,16,17)
InChIKeyAICGDFPBOORIIF-UHFFFAOYSA-N
XLogP-1.51
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-oxo-2-[4-(2-sulfoethyl)piperazin-1-yl]acetic acid
CID 2051307
CID 88531629
CID 88531629
hydrazine;2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CID 21484546
acetic acid;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 162316861
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;dihydrochloride
CID 172776492
bis(2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid);dihydrochloride
CID 173116081
3-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-3-oxopropanoic acid
CID 62229918
2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid;2-morpholin-4-ylethanesulfonic acid
CID 87217926
2-(4-pent-3-ynylpiperazin-1-yl)ethanesulfonic acid
CID 118360961
sodium;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonate;2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanesulfonic acid
CID 45157594
1-[[4-(2-sulfoethyl)piperazin-1-yl]methyl]cyclopropane-1-sulfonic acid
CID 87621632
3-[4-(dimethylcarbamoyl)piperazin-1-yl]-3-oxopropanoic acid
CID 62231766

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid (CID 2051309) is 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid is O=C(O)CC(=O)N1CCN(CCS(=O)(=O)O)CC1.
What is the InChIKey of 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
The InChIKey is AICGDFPBOORIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c12-8(7-9(13)14)11-3-1-10(2-4-11)5-6-18(15,16)17/h1-7H2,(H,13,14)(H,15,16,17).
What are the key properties of 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid?
3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid has a molecular weight of 280.30 g/mol, XLogP of -1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(2-sulfoethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 2051309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).