(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate

C12H16N2O6 — CID 87534030

IUPAC(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
SMILESO=C/C=C\C(=O)NCCCC(=O)ONC(=O)CCC=O
InChIInChI=1S/C12H16N2O6/c15-8-2-4-10(17)13-7-1-6-12(19)20-14-11(18)5-3-9-16/h2,4,8-9H,1,3,5-7H2,(H,13,17)(H,14,18)/b4-2-
InChIKeyXEOTZNWRVMKWBT-RQOWECAXSA-N
MW284.27 g/mol
LogP-0.81
Rot. Bonds9

About (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate

(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate (PubChem CID 87534030) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
PubChem CID87534030
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
SMILESO=C/C=C\C(=O)NCCCC(=O)ONC(=O)CCC=O
InChIInChI=1S/C12H16N2O6/c15-8-2-4-10(17)13-7-1-6-12(19)20-14-11(18)5-3-9-16/h2,4,8-9H,1,3,5-7H2,(H,13,17)(H,14,18)/b4-2-
InChIKeyXEOTZNWRVMKWBT-RQOWECAXSA-N
XLogP-0.81
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate with MolForge

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Related Compounds

4-[[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
CID 88890585
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648
[(4-oxo-2-sulfanylbutanoyl)amino] 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 89300596
(4-Oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate
CID 123386188
[(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 144752221
(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
[methyl(4-oxobutanoyl)amino] 4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 163367747
(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 170766080

Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
The IUPAC name of (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate (CID 87534030) is (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate.
What is the SMILES notation for (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
The canonical SMILES for (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate is O=C/C=C\C(=O)NCCCC(=O)ONC(=O)CCC=O.
What is the InChIKey of (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
The InChIKey is XEOTZNWRVMKWBT-RQOWECAXSA-N. The full InChI is InChI=1S/C12H16N2O6/c15-8-2-4-10(17)13-7-1-6-12(19)20-14-11(18)5-3-9-16/h2,4,8-9H,1,3,5-7H2,(H,13,17)(H,14,18)/b4-2-.
What are the key properties of (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate?
(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate has a molecular weight of 284.27 g/mol, XLogP of -0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate is sourced from PubChem (CID 87534030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).