(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate

C8H11N3O5 — CID 170984053

IUPAC(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
SMILESNC(=O)CC(N)C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C8H11N3O5/c9-3(1-5(10)12)8(15)16-4-2-6(13)11-7(4)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,13,14)
InChIKeyRDICHFOEQDGCPH-UHFFFAOYSA-N
MW229.19 g/mol
LogP-2.85
Rot. Bonds4

About (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate

(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate (PubChem CID 170984053) has the molecular formula C8H11N3O5 and a molecular weight of 229.19 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
PubChem CID170984053
Molecular FormulaC8H11N3O5
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Name(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate
SMILESNC(=O)CC(N)C(=O)OC1CC(=O)NC1=O
InChIInChI=1S/C8H11N3O5/c9-3(1-5(10)12)8(15)16-4-2-6(13)11-7(4)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,13,14)
InChIKeyRDICHFOEQDGCPH-UHFFFAOYSA-N
XLogP-2.85
TPSA141.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 5-2.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate (CID 170984053) is (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate is NC(=O)CC(N)C(=O)OC1CC(=O)NC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate?
The InChIKey is RDICHFOEQDGCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O5/c9-3(1-5(10)12)8(15)16-4-2-6(13)11-7(4)14/h3-4H,1-2,9H2,(H2,10,12)(H,11,13,14).
What are the key properties of (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate?
(2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate has a molecular weight of 229.19 g/mol, XLogP of -2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-3-yl) 2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 170984053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).