4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid

C9H16N2O7S — CID 170404257

IUPAC4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid
SMILESCC(=O)CCNS(=O)(=O)NC(=O)OCCCC(=O)O
InChIInChI=1S/C9H16N2O7S/c1-7(12)4-5-10-19(16,17)11-9(15)18-6-2-3-8(13)14/h10H,2-6H2,1H3,(H,11,15)(H,13,14)
InChIKeyMIRISHRWPPGAFV-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.61
Rot. Bonds9

About 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid

4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid (PubChem CID 170404257) has the molecular formula C9H16N2O7S and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid.

Molecular Properties

Compound Name4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid
PubChem CID170404257
Molecular FormulaC9H16N2O7S
Molecular Weight296.30 g/mol
Exact Mass296.07
IUPAC Name4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid
SMILESCC(=O)CCNS(=O)(=O)NC(=O)OCCCC(=O)O
InChIInChI=1S/C9H16N2O7S/c1-7(12)4-5-10-19(16,17)11-9(15)18-6-2-3-8(13)14/h10H,2-6H2,1H3,(H,11,15)(H,13,14)
InChIKeyMIRISHRWPPGAFV-UHFFFAOYSA-N
XLogP-0.61
TPSA138.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.61
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 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid?
The IUPAC name of 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid (CID 170404257) is 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid.
What is the SMILES notation for 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid?
The canonical SMILES for 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid is CC(=O)CCNS(=O)(=O)NC(=O)OCCCC(=O)O.
What is the InChIKey of 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid?
The InChIKey is MIRISHRWPPGAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O7S/c1-7(12)4-5-10-19(16,17)11-9(15)18-6-2-3-8(13)14/h10H,2-6H2,1H3,(H,11,15)(H,13,14).
What are the key properties of 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid?
4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid has a molecular weight of 296.30 g/mol, XLogP of -0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxobutylsulfamoylcarbamoyloxy)butanoic acid is sourced from PubChem (CID 170404257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).