4-[methyl(sulfino)amino]butanoic acid

C5H11NO4S — CID 134606558

IUPAC4-[methyl(sulfino)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)O
InChIInChI=1S/C5H11NO4S/c1-6(11(9)10)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeyJSORGZWXFOAFPM-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.08
Rot. Bonds5

About 4-[methyl(sulfino)amino]butanoic acid

4-[methyl(sulfino)amino]butanoic acid (PubChem CID 134606558) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 4-[methyl(sulfino)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(sulfino)amino]butanoic acid
PubChem CID134606558
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name4-[methyl(sulfino)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)O
InChIInChI=1S/C5H11NO4S/c1-6(11(9)10)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,9,10)
InChIKeyJSORGZWXFOAFPM-UHFFFAOYSA-N
XLogP-0.08
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(sulfino)amino]butanoic acid?
The IUPAC name of 4-[methyl(sulfino)amino]butanoic acid (CID 134606558) is 4-[methyl(sulfino)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(sulfino)amino]butanoic acid?
The canonical SMILES for 4-[methyl(sulfino)amino]butanoic acid is CN(CCCC(=O)O)S(=O)O.
What is the InChIKey of 4-[methyl(sulfino)amino]butanoic acid?
The InChIKey is JSORGZWXFOAFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-6(11(9)10)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)(H,9,10).
What are the key properties of 4-[methyl(sulfino)amino]butanoic acid?
4-[methyl(sulfino)amino]butanoic acid has a molecular weight of 181.21 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(sulfino)amino]butanoic acid is sourced from PubChem (CID 134606558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).