3-methylbutanoylsulfamic acid

C5H11NO4S — CID 137474439

IUPAC3-methylbutanoylsulfamic acid
SMILESCC(C)CC(=O)NS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c1-4(2)3-5(7)6-11(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyWOARAOMHIDDKSY-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.05
Rot. Bonds3

About 3-methylbutanoylsulfamic acid

3-methylbutanoylsulfamic acid (PubChem CID 137474439) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 3-methylbutanoylsulfamic acid.

Molecular Properties

Compound Name3-methylbutanoylsulfamic acid
PubChem CID137474439
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name3-methylbutanoylsulfamic acid
SMILESCC(C)CC(=O)NS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c1-4(2)3-5(7)6-11(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyWOARAOMHIDDKSY-UHFFFAOYSA-N
XLogP-0.05
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-methylbutanoylsulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylbutanoylsulfamic acid?
The IUPAC name of 3-methylbutanoylsulfamic acid (CID 137474439) is 3-methylbutanoylsulfamic acid.
What is the SMILES notation for 3-methylbutanoylsulfamic acid?
The canonical SMILES for 3-methylbutanoylsulfamic acid is CC(C)CC(=O)NS(=O)(=O)O.
What is the InChIKey of 3-methylbutanoylsulfamic acid?
The InChIKey is WOARAOMHIDDKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-4(2)3-5(7)6-11(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10).
What are the key properties of 3-methylbutanoylsulfamic acid?
3-methylbutanoylsulfamic acid has a molecular weight of 181.21 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutanoylsulfamic acid is sourced from PubChem (CID 137474439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).