3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid

C11H22N2O7S — CID 167085580

IUPAC3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid
SMILESCOCCNS(=O)(=O)NC(=O)OCC(CC(=O)O)C(C)C
InChIInChI=1S/C11H22N2O7S/c1-8(2)9(6-10(14)15)7-20-11(16)13-21(17,18)12-4-5-19-3/h8-9,12H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyQZZDGDHELUDXQG-UHFFFAOYSA-N
MW326.37 g/mol
LogP-0.06
Rot. Bonds10

About 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid

3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid (PubChem CID 167085580) has the molecular formula C11H22N2O7S and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid
PubChem CID167085580
Molecular FormulaC11H22N2O7S
Molecular Weight326.37 g/mol
Exact Mass326.11
IUPAC Name3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid
SMILESCOCCNS(=O)(=O)NC(=O)OCC(CC(=O)O)C(C)C
InChIInChI=1S/C11H22N2O7S/c1-8(2)9(6-10(14)15)7-20-11(16)13-21(17,18)12-4-5-19-3/h8-9,12H,4-7H2,1-3H3,(H,13,16)(H,14,15)
InChIKeyQZZDGDHELUDXQG-UHFFFAOYSA-N
XLogP-0.06
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid?
The IUPAC name of 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid (CID 167085580) is 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid?
The canonical SMILES for 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid is COCCNS(=O)(=O)NC(=O)OCC(CC(=O)O)C(C)C.
What is the InChIKey of 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid?
The InChIKey is QZZDGDHELUDXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O7S/c1-8(2)9(6-10(14)15)7-20-11(16)13-21(17,18)12-4-5-19-3/h8-9,12H,4-7H2,1-3H3,(H,13,16)(H,14,15).
What are the key properties of 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid?
3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid has a molecular weight of 326.37 g/mol, XLogP of -0.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid is sourced from PubChem (CID 167085580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).