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

C11H18N2O4 — CID 55007841

IUPAC3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCCN1C(=O)CC(N(C)CC(C)C(=O)O)C1=O
InChIInChI=1S/C11H18N2O4/c1-4-13-9(14)5-8(10(13)15)12(3)6-7(2)11(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyMSNDHXPHEINCCT-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.21
Rot. Bonds5

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

3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 55007841) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid
PubChem CID55007841
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid
SMILESCCN1C(=O)CC(N(C)CC(C)C(=O)O)C1=O
InChIInChI=1S/C11H18N2O4/c1-4-13-9(14)5-8(10(13)15)12(3)6-7(2)11(16)17/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyMSNDHXPHEINCCT-UHFFFAOYSA-N
XLogP-0.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.21
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-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid (CID 55007841) is 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid is CCN1C(=O)CC(N(C)CC(C)C(=O)O)C1=O.
What is the InChIKey of 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is MSNDHXPHEINCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-13-9(14)5-8(10(13)15)12(3)6-7(2)11(16)17/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid?
3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 242.27 g/mol, XLogP of -0.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2,5-dioxopyrrolidin-3-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).