(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate

C11H14N2O6 — CID 170766080

IUPAC(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESO=C/C=C\C(=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)/b3-1-
InChIKeyDKFZLUDVDGGUPS-IWQZZHSRSA-N
MW270.24 g/mol
LogP-1.20
Rot. Bonds8

About (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate

(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 170766080) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
PubChem CID170766080
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESO=C/C=C\C(=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)/b3-1-
InChIKeyDKFZLUDVDGGUPS-IWQZZHSRSA-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'}

Analyze (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate with MolForge

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Related Compounds

(4-oxobutanoylamino) 4-[[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 87534030
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648
(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
(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 146387719
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 146723044
methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
CID 156509825
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-but-2-enoyl]amino]propanoate
CID 169691333
(4-Oxobutanoylamino) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171611984
(2,5-dioxopyrrolidin-1-yl) 3-[[2-[[(Z)-4-oxobut-2-enoyl]amino]acetyl]amino]propanoate
CID 177128193

Frequently Asked Questions

What is the IUPAC name of (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate (CID 170766080) is (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate is O=C/C=C\C(=O)NCCC(=O)ONC(=O)CCC=O.
What is the InChIKey of (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is DKFZLUDVDGGUPS-IWQZZHSRSA-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)/b3-1-.
What are the key properties of (4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]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-[[(Z)-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 170766080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).