2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid

C14H16N2O7 — CID 123940938

IUPAC2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid
SMILESO=C(O)COC(CCN1C(=O)C=CC1O)CN1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O7/c17-10-1-2-11(18)15(10)6-5-9(23-8-14(21)22)7-16-12(19)3-4-13(16)20/h1-4,9-10,17H,5-8H2,(H,21,22)
InChIKeyVYUJYYQKQSJLPI-UHFFFAOYSA-N
MW324.29 g/mol
LogP-1.51
Rot. Bonds8

About 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid

2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid (PubChem CID 123940938) has the molecular formula C14H16N2O7 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid
PubChem CID123940938
Molecular FormulaC14H16N2O7
Molecular Weight324.29 g/mol
Exact Mass324.10
IUPAC Name2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid
SMILESO=C(O)COC(CCN1C(=O)C=CC1O)CN1C(=O)C=CC1=O
InChIInChI=1S/C14H16N2O7/c17-10-1-2-11(18)15(10)6-5-9(23-8-14(21)22)7-16-12(19)3-4-13(16)20/h1-4,9-10,17H,5-8H2,(H,21,22)
InChIKeyVYUJYYQKQSJLPI-UHFFFAOYSA-N
XLogP-1.51
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic 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 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid (CID 123940938) is 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid is O=C(O)COC(CCN1C(=O)C=CC1O)CN1C(=O)C=CC1=O.
What is the InChIKey of 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid?
The InChIKey is VYUJYYQKQSJLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O7/c17-10-1-2-11(18)15(10)6-5-9(23-8-14(21)22)7-16-12(19)3-4-13(16)20/h1-4,9-10,17H,5-8H2,(H,21,22).
What are the key properties of 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid?
2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid has a molecular weight of 324.29 g/mol, XLogP of -1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-dioxopyrrol-1-yl)-4-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)butan-2-yl]oxyacetic acid is sourced from PubChem (CID 123940938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).