1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane

C5H10NO4S- — CID 134606557

IUPAC1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane
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)/p-1
InChIKeyJSORGZWXFOAFPM-UHFFFAOYSA-M
MW180.20 g/mol
LogP-0.42
Rot. Bonds5

About 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane

1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane (PubChem CID 134606557) has the molecular formula C5H10NO4S- and a molecular weight of 180.20 g/mol. Its IUPAC name is 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane.

Molecular Properties

Compound Name1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane
PubChem CID134606557
Molecular FormulaC5H10NO4S-
Molecular Weight180.20 g/mol
Exact Mass180.03
IUPAC Name1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane
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)/p-1
InChIKeyJSORGZWXFOAFPM-UHFFFAOYSA-M
XLogP-0.42
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Trimethylammoniobutanoate
CID 134
4-(Dimethylamino)butyric acid hydrochloride
CID 12691640
4-(Dimethylamino)butyric acid
CID 239820
4-[Fluoro(methyl)amino]butanoic acid
CID 142524263
4-(Dimethylamino)butanoic acid;hydron;chloride
CID 74764542
n-Sulfonyl-4-aminobutyric acid
CID 129865141
3-Carboxy-N,N,N-trimethylpropan-1-aminium perchlorate
CID 71383085
4-(Ethyl(methyl)amino)butanoic acid
CID 22947968
3-Carboxypropyl(trimethyl)azanium hydroxide
CID 24864762
4-[Methyl(methylsulfonyl)amino]butanoic acid
CID 39239437
3-Carboxypropyl(trimethyl)azanium acetate
CID 87557769
4-[Chloro(methyl)amino]butanoic acid
CID 88555223

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane?
The IUPAC name of 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane (CID 134606557) is 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane.
What is the SMILES notation for 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane?
The canonical SMILES for 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane is CN(CCCC(=O)O)S(=O)[O-].
What is the InChIKey of 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane?
The InChIKey is JSORGZWXFOAFPM-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane?
1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane has a molecular weight of 180.20 g/mol, XLogP of -0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[methyl(sulfinato)amino]-1-oxobutane is sourced from PubChem (CID 134606557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).