3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid

C12H20N2O4 — CID 55123109

IUPAC3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCN1C(=O)CCC1=O)CC(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-3-13(8-9(2)12(17)18)6-7-14-10(15)4-5-11(14)16/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyWZRZAZIAQZUETA-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.18
Rot. Bonds7

About 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid

3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid (PubChem CID 55123109) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid
PubChem CID55123109
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(CCN1C(=O)CCC1=O)CC(C)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-3-13(8-9(2)12(17)18)6-7-14-10(15)4-5-11(14)16/h9H,3-8H2,1-2H3,(H,17,18)
InChIKeyWZRZAZIAQZUETA-UHFFFAOYSA-N
XLogP0.18
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid (CID 55123109) is 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid is CCN(CCN1C(=O)CCC1=O)CC(C)C(=O)O.
What is the InChIKey of 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is WZRZAZIAQZUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-13(8-9(2)12(17)18)6-7-14-10(15)4-5-11(14)16/h9H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid?
3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dioxopyrrolidin-1-yl)ethyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55123109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).