(4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate

C11H14N2O6 — CID 123386188

IUPAC(4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate
SMILESO=CC=CC(=O)NCCC(=O)ONC(=O)CCC=O
InChIInChI=1S/C11H14N2O6/c14-7-1-3-9(16)12-6-5-11(18)19-13-10(17)4-2-8-15/h1,3,7-8H,2,4-6H2,(H,12,16)(H,13,17)
InChIKeyDKFZLUDVDGGUPS-UHFFFAOYSA-N
MW270.24 g/mol
LogP-1.20
Rot. Bonds8

About (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate

(4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate (PubChem CID 123386188) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate
PubChem CID123386188
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name(4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate
SMILESO=CC=CC(=O)NCCC(=O)ONC(=O)CCC=O
InChIInChI=1S/C11H14N2O6/c14-7-1-3-9(16)12-6-5-11(18)19-13-10(17)4-2-8-15/h1,3,7-8H,2,4-6H2,(H,12,16)(H,13,17)
InChIKeyDKFZLUDVDGGUPS-UHFFFAOYSA-N
XLogP-1.20
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate?
The IUPAC name of (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate (CID 123386188) is (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate.
What is the SMILES notation for (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate?
The canonical SMILES for (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate is O=CC=CC(=O)NCCC(=O)ONC(=O)CCC=O.
What is the InChIKey of (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate?
The InChIKey is DKFZLUDVDGGUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c14-7-1-3-9(16)12-6-5-11(18)19-13-10(17)4-2-8-15/h1,3,7-8H,2,4-6H2,(H,12,16)(H,13,17).
What are the key properties of (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate?
(4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate has a molecular weight of 270.24 g/mol, XLogP of -1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxobutanoylamino) 3-(4-oxobut-2-enoylamino)propanoate is sourced from PubChem (CID 123386188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).