3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid

C13H22N2O4 — CID 54926050

IUPAC3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CCN1C(=O)CCC1=O
InChIInChI=1S/C13H22N2O4/c1-13(2,3)14(7-6-12(18)19)8-9-15-10(16)4-5-11(15)17/h4-9H2,1-3H3,(H,18,19)
InChIKeyFUYUSSBPRQTTJB-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.71
Rot. Bonds6

About 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid

3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid (PubChem CID 54926050) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid
PubChem CID54926050
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CCN1C(=O)CCC1=O
InChIInChI=1S/C13H22N2O4/c1-13(2,3)14(7-6-12(18)19)8-9-15-10(16)4-5-11(15)17/h4-9H2,1-3H3,(H,18,19)
InChIKeyFUYUSSBPRQTTJB-UHFFFAOYSA-N
XLogP0.71
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]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

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid (CID 54926050) is 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)CCN1C(=O)CCC1=O.
What is the InChIKey of 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid?
The InChIKey is FUYUSSBPRQTTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,3)14(7-6-12(18)19)8-9-15-10(16)4-5-11(15)17/h4-9H2,1-3H3,(H,18,19).
What are the key properties of 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid?
3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 54926050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).