methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate

C13H18N2O7 — CID 156509825

IUPACmethyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C13H18N2O7/c1-15(11(18)4-3-9-16)22-13(20)7-8-14-10(17)5-6-12(19)21-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)/b6-5-
InChIKeyCPABIQGLGACYFT-WAYWQWQTSA-N
MW314.29 g/mol
LogP-0.88
Rot. Bonds8

About methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate

methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (PubChem CID 156509825) has the molecular formula C13H18N2O7 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
PubChem CID156509825
Molecular FormulaC13H18N2O7
Molecular Weight314.29 g/mol
Exact Mass314.11
IUPAC Namemethyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)NCCC(=O)ON(C)C(=O)CCC=O
InChIInChI=1S/C13H18N2O7/c1-15(11(18)4-3-9-16)22-13(20)7-8-14-10(17)5-6-12(19)21-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)/b6-5-
InChIKeyCPABIQGLGACYFT-WAYWQWQTSA-N
XLogP-0.88
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate (CID 156509825) is methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)NCCC(=O)ON(C)C(=O)CCC=O.
What is the InChIKey of methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
The InChIKey is CPABIQGLGACYFT-WAYWQWQTSA-N. The full InChI is InChI=1S/C13H18N2O7/c1-15(11(18)4-3-9-16)22-13(20)7-8-14-10(17)5-6-12(19)21-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17)/b6-5-.
What are the key properties of methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate?
methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate has a molecular weight of 314.29 g/mol, XLogP of -0.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[[3-[methyl(4-oxobutanoyl)amino]oxy-3-oxopropyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 156509825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).