(4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate

C12H14N2O6 — CID 89253648

IUPAC(4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=CCCC(=O)NOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O6/c15-8-2-3-9(16)13-20-12(19)4-1-7-14-10(17)5-6-11(14)18/h5-6,8H,1-4,7H2,(H,13,16)
InChIKeyKBCPSCYVSQGELQ-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.75
Rot. Bonds7

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

(4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 89253648) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID89253648
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=CCCC(=O)NOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H14N2O6/c15-8-2-3-9(16)13-20-12(19)4-1-7-14-10(17)5-6-11(14)18/h5-6,8H,1-4,7H2,(H,13,16)
InChIKeyKBCPSCYVSQGELQ-UHFFFAOYSA-N
XLogP-0.75
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.75
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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Related Compounds

(2,5-Dioxopyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 11821930
4-(2,5-dioxopyrrol-1-yl)butanoic acid;N'-hydroxybutanediamide
CID 87475313
(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 87534030
[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
[2-(2,5-Dioxopyrrol-1-yl)ethylamino] 4-amino-4-oxobutanoate
CID 89054837
[Methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
CID 89150559
Amino 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 90273773
(4-Oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate
CID 123386188
[(4-Amino-4-oxobutanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 139935555
ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
CID 144648049
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 146723044
[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate
CID 155444709

Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 89253648) is (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate is O=CCCC(=O)NOC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is KBCPSCYVSQGELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c15-8-2-3-9(16)13-20-12(19)4-1-7-14-10(17)5-6-11(14)18/h5-6,8H,1-4,7H2,(H,13,16).
What are the key properties of (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate?
(4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 282.25 g/mol, XLogP of -0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 89253648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).