(4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate

C11H12N2O6 — CID 171611984

IUPAC(4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESO=CCCC(=O)NOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H12N2O6/c14-7-1-2-8(15)12-19-11(18)5-6-13-9(16)3-4-10(13)17/h3-4,7H,1-2,5-6H2,(H,12,15)
InChIKeyIATDDUOKVQLHPC-UHFFFAOYSA-N
MW268.22 g/mol
LogP-1.14
Rot. Bonds6

About (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate

(4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 171611984) has the molecular formula C11H12N2O6 and a molecular weight of 268.22 g/mol. Its IUPAC name is (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID171611984
Molecular FormulaC11H12N2O6
Molecular Weight268.22 g/mol
Exact Mass268.07
IUPAC Name(4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESO=CCCC(=O)NOC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C11H12N2O6/c14-7-1-2-8(15)12-19-11(18)5-6-13-9(16)3-4-10(13)17/h3-4,7H,1-2,5-6H2,(H,12,15)
InChIKeyIATDDUOKVQLHPC-UHFFFAOYSA-N
XLogP-1.14
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 171611984) is (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate is O=CCCC(=O)NOC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is IATDDUOKVQLHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c14-7-1-2-8(15)12-19-11(18)5-6-13-9(16)3-4-10(13)17/h3-4,7H,1-2,5-6H2,(H,12,15).
What are the key properties of (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate?
(4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 268.22 g/mol, XLogP of -1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 171611984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).