3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid

C10H20N2O6+2 — CID 123510495

IUPAC3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid
SMILESO=C(O)CC[N+]1(O)CC[N+](O)(CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6/c13-9(14)1-3-11(17)5-7-12(18,8-6-11)4-2-10(15)16/h17-18H,1-8H2/p+2
InChIKeyOPYFNHSIUGAAQV-UHFFFAOYSA-P
MW264.28 g/mol
LogP-0.64
Rot. Bonds6

About 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid

3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid (PubChem CID 123510495) has the molecular formula C10H20N2O6+2 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid
PubChem CID123510495
Molecular FormulaC10H20N2O6+2
Molecular Weight264.28 g/mol
Exact Mass264.13
IUPAC Name3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid
SMILESO=C(O)CC[N+]1(O)CC[N+](O)(CCC(=O)O)CC1
InChIInChI=1S/C10H18N2O6/c13-9(14)1-3-11(17)5-7-12(18,8-6-11)4-2-10(15)16/h17-18H,1-8H2/p+2
InChIKeyOPYFNHSIUGAAQV-UHFFFAOYSA-P
XLogP-0.64
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Methylpiperazin-1-yl)propanoic acid
CID 1395380
1,4-Bis(2-carboxyethyl)piperazine
CID 79733
3-(4-Methylpiperazin-1-yl)propanoic acid dihydrochloride
CID 12203354
3-(4-Methylpiperazin-1-yl)propanoic acid hydrochloride
CID 12203355
3-(4-Ethylpiperazin-1-yl)propanoic acid
CID 3155212
3-(4-Ethylpiperazin-1-yl)propanoic acid dihydrochloride
CID 45074891
2,2-Dimethyl-3-(4-methylpiperazin-1-yl)propanoic acid
CID 20984892
3-[4-(2-Fluoroethyl)piperazin-1-yl]propanoic acid
CID 80694932
3-[4-(3-Fluoropropyl)piperazin-1-yl]propanoic acid
CID 81114000
3-[4-(2-Carboxyethyl)piperazin-1-yl]propanoic acid;hydrochloride
CID 54599495
3-(4-propan-2-ylpiperazin-1-yl)propanoic Acid
CID 4738738
3-(4-Butan-2-ylpiperazin-1-yl)propanoic acid
CID 4739561

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid?
The IUPAC name of 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid (CID 123510495) is 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid is O=C(O)CC[N+]1(O)CC[N+](O)(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid?
The InChIKey is OPYFNHSIUGAAQV-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H18N2O6/c13-9(14)1-3-11(17)5-7-12(18,8-6-11)4-2-10(15)16/h17-18H,1-8H2/p+2.
What are the key properties of 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid?
3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of -0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)-1,4-dihydroxypiperazine-1,4-diium-1-yl]propanoic acid is sourced from PubChem (CID 123510495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).