mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid

C9H16HgN2O5+2 — CID 23618876

IUPACmercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(C)CNC(=O)NC(=O)CCC(=O)O.[Hg+2]
InChIInChI=1S/C9H16N2O5.Hg/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15);/q;+2
InChIKeyHBXHKJWGESUYLX-UHFFFAOYSA-N
MW432.83 g/mol
LogP-0.29
Rot. Bonds6

About mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid

mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid (PubChem CID 23618876) has the molecular formula C9H16HgN2O5+2 and a molecular weight of 432.83 g/mol. Its IUPAC name is mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Namemercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid
PubChem CID23618876
Molecular FormulaC9H16HgN2O5+2
Molecular Weight432.83 g/mol
Exact Mass434.08
IUPAC Namemercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid
SMILESCOC(C)CNC(=O)NC(=O)CCC(=O)O.[Hg+2]
InChIInChI=1S/C9H16N2O5.Hg/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15);/q;+2
InChIKeyHBXHKJWGESUYLX-UHFFFAOYSA-N
XLogP-0.29
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.83
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid?
The IUPAC name of mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid (CID 23618876) is mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid.
What is the SMILES notation for mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid?
The canonical SMILES for mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid is COC(C)CNC(=O)NC(=O)CCC(=O)O.[Hg+2].
What is the InChIKey of mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid?
The InChIKey is HBXHKJWGESUYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5.Hg/c1-6(16-2)5-10-9(15)11-7(12)3-4-8(13)14;/h6H,3-5H2,1-2H3,(H,13,14)(H2,10,11,12,15);/q;+2.
What are the key properties of mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid?
mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid has a molecular weight of 432.83 g/mol, XLogP of -0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for mercury(2+);4-(2-methoxypropylcarbamoylamino)-4-oxobutanoic acid is sourced from PubChem (CID 23618876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).