[(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate

C11H16N2O6 — CID 144752221

IUPAC[(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESO=C/C=C\C(=O)NCCC(=O)ONC(O)CCC=O
InChIInChI=1S/C11H16N2O6/c14-7-1-3-9(16)12-6-5-11(18)19-13-10(17)4-2-8-15/h1,3,7-8,10,13,17H,2,4-6H2,(H,12,16)/b3-1-
InChIKeyUBVZEXRFGLYPHR-IWQZZHSRSA-N
MW272.26 g/mol
LogP-1.41
Rot. Bonds10

About [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate

[(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate (PubChem CID 144752221) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
PubChem CID144752221
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name[(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
SMILESO=C/C=C\C(=O)NCCC(=O)ONC(O)CCC=O
InChIInChI=1S/C11H16N2O6/c14-7-1-3-9(16)12-6-5-11(18)19-13-10(17)4-2-8-15/h1,3,7-8,10,13,17H,2,4-6H2,(H,12,16)/b3-1-
InChIKeyUBVZEXRFGLYPHR-IWQZZHSRSA-N
XLogP-1.41
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1-hydroxy-4-oxobutyl)amino] 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) 3-(4-oxobut-2-enoylamino)propanoate
CID 123386188
(Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoic acid
CID 146387719
(4-oxobutanoylamino) 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 170766080

Frequently Asked Questions

What is the IUPAC name of [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The IUPAC name of [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate (CID 144752221) is [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate.
What is the SMILES notation for [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The canonical SMILES for [(1-hydroxy-4-oxobutyl)amino] 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 [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
The InChIKey is UBVZEXRFGLYPHR-IWQZZHSRSA-N. The full InChI is InChI=1S/C11H16N2O6/c14-7-1-3-9(16)12-6-5-11(18)19-13-10(17)4-2-8-15/h1,3,7-8,10,13,17H,2,4-6H2,(H,12,16)/b3-1-.
What are the key properties of [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate?
[(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate has a molecular weight of 272.26 g/mol, XLogP of -1.41, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-hydroxy-4-oxobutyl)amino] 3-[[(Z)-4-oxobut-2-enoyl]amino]propanoate is sourced from PubChem (CID 144752221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).