5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid

C12H19NO6 — CID 162756137

IUPAC5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid
SMILESCOC(=O)C(/C=N/C(=O)OC(C)(C)C)CCC(=O)O
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-7-8(10(16)18-4)5-6-9(14)15/h7-8H,5-6H2,1-4H3,(H,14,15)/b13-7+
InChIKeyWYTRORJMCANFPX-NTUHNPAUSA-N
MW273.29 g/mol
LogP1.65
Rot. Bonds5

About 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid

5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid (PubChem CID 162756137) has the molecular formula C12H19NO6 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid
PubChem CID162756137
Molecular FormulaC12H19NO6
Molecular Weight273.29 g/mol
Exact Mass273.12
IUPAC Name5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid
SMILESCOC(=O)C(/C=N/C(=O)OC(C)(C)C)CCC(=O)O
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-7-8(10(16)18-4)5-6-9(14)15/h7-8H,5-6H2,1-4H3,(H,14,15)/b13-7+
InChIKeyWYTRORJMCANFPX-NTUHNPAUSA-N
XLogP1.65
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(2-Methylpropan-2-yl)oxycarbonylimino]pentanoic acid
CID 91406098
2-(Acetyliminomethyl)pentanedioic acid
CID 138702660
2-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]pentanedioic acid
CID 162756458
5-Methoxy-4-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid
CID 170014642

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid?
The IUPAC name of 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid (CID 162756137) is 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid?
The canonical SMILES for 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid is COC(=O)C(/C=N/C(=O)OC(C)(C)C)CCC(=O)O.
What is the InChIKey of 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid?
The InChIKey is WYTRORJMCANFPX-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-7-8(10(16)18-4)5-6-9(14)15/h7-8H,5-6H2,1-4H3,(H,14,15)/b13-7+.
What are the key properties of 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid?
5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-[(E)-(2-methylpropan-2-yl)oxycarbonyliminomethyl]-5-oxopentanoic acid is sourced from PubChem (CID 162756137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).