4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid

C9H18N2O7S — CID 163384968

IUPAC4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid
SMILESCOCCNS(=O)(=O)NC(=O)OCC(C)CC(=O)O
InChIInChI=1S/C9H18N2O7S/c1-7(5-8(12)13)6-18-9(14)11-19(15,16)10-3-4-17-2/h7,10H,3-6H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyZQWWCGJDXJKKFM-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.70
Rot. Bonds9

About 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid

4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid (PubChem CID 163384968) has the molecular formula C9H18N2O7S and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid
PubChem CID163384968
Molecular FormulaC9H18N2O7S
Molecular Weight298.32 g/mol
Exact Mass298.08
IUPAC Name4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid
SMILESCOCCNS(=O)(=O)NC(=O)OCC(C)CC(=O)O
InChIInChI=1S/C9H18N2O7S/c1-7(5-8(12)13)6-18-9(14)11-19(15,16)10-3-4-17-2/h7,10H,3-6H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyZQWWCGJDXJKKFM-UHFFFAOYSA-N
XLogP-0.70
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.70
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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Related Compounds

Ethane;4-(2-methoxyethylsulfinamoylcarbamoyloxy)-3-methylbutanoic acid
CID 163384600
3-(2-Methoxyethylsulfamoylcarbamoyloxymethyl)-4-methylpentanoic acid
CID 167085580
2-[(3-Carboxypropoxycarbonylamino)sulfanylamino]-3-methylbutanoic acid
CID 169247579
2-(3-Carboxypropoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 169311814
4-[(2-Methyl-4-oxopentan-3-yl)sulfamoylcarbamoyloxy]butanoic acid
CID 170404254
3-(2-Methoxyethylsulfamoylcarbamoyloxymethyl)-4,4-dimethylpentanoic acid
CID 170688492
3-[(2-Methoxyethylamino)sulfanylcarbamoyloxymethyl]-4-methylpentanoic acid
CID 178661105
(2S)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 104929101
(2S)-3-methyl-2-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 104929102
(2R)-2-(ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 104929155
(2S)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid
CID 104978592
(2R)-2-(2-methoxyethylsulfamoylamino)-3-methylbutanoic acid
CID 104978634

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid?
The IUPAC name of 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid (CID 163384968) is 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid.
What is the SMILES notation for 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid?
The canonical SMILES for 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid is COCCNS(=O)(=O)NC(=O)OCC(C)CC(=O)O.
What is the InChIKey of 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid?
The InChIKey is ZQWWCGJDXJKKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O7S/c1-7(5-8(12)13)6-18-9(14)11-19(15,16)10-3-4-17-2/h7,10H,3-6H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid?
4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfamoylcarbamoyloxy)-3-methylbutanoic acid is sourced from PubChem (CID 163384968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).