2-methylbutanoylsulfamic acid

C5H11NO4S — CID 58965846

IUPAC2-methylbutanoylsulfamic acid
SMILESCCC(C)C(=O)NS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c1-3-4(2)5(7)6-11(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyZZWRLFCAUWUJKH-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.05
Rot. Bonds3

About 2-methylbutanoylsulfamic acid

2-methylbutanoylsulfamic acid (PubChem CID 58965846) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 2-methylbutanoylsulfamic acid.

Molecular Properties

Compound Name2-methylbutanoylsulfamic acid
PubChem CID58965846
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name2-methylbutanoylsulfamic acid
SMILESCCC(C)C(=O)NS(=O)(=O)O
InChIInChI=1S/C5H11NO4S/c1-3-4(2)5(7)6-11(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyZZWRLFCAUWUJKH-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 2-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

Related Compounds

CID 18510281
CID 18510281
CID 57496266
CID 57496266
CID 88142067
CID 88142067
CID 123183278
CID 123183278
CID 123932593
CID 123932593
CID 130725164
CID 130725164
CID 137474439
CID 137474439
CID 140983645
CID 140983645
CID 147868390
CID 147868390
CID 158951754
CID 158951754
CID 161016252
CID 161016252
CID 167072391
CID 167072391

Frequently Asked Questions

What is the IUPAC name of 2-methylbutanoylsulfamic acid?
The IUPAC name of 2-methylbutanoylsulfamic acid (CID 58965846) is 2-methylbutanoylsulfamic acid.
What is the SMILES notation for 2-methylbutanoylsulfamic acid?
The canonical SMILES for 2-methylbutanoylsulfamic acid is CCC(C)C(=O)NS(=O)(=O)O.
What is the InChIKey of 2-methylbutanoylsulfamic acid?
The InChIKey is ZZWRLFCAUWUJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-3-4(2)5(7)6-11(8,9)10/h4H,3H2,1-2H3,(H,6,7)(H,8,9,10).
What are the key properties of 2-methylbutanoylsulfamic acid?
2-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 2-methylbutanoylsulfamic acid is sourced from PubChem (CID 58965846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).