1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane

C5H11N2O3S- — CID 57075151

IUPAC1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane
SMILESCC(CCNS(=O)[O-])C(N)=O
InChIInChI=1S/C5H12N2O3S/c1-4(5(6)8)2-3-7-11(9)10/h4,7H,2-3H2,1H3,(H2,6,8)(H,9,10)/p-1
InChIKeyVRTKNOQGIWMCMN-UHFFFAOYSA-M
MW179.22 g/mol
LogP-1.12
Rot. Bonds5

About 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane

1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane (PubChem CID 57075151) has the molecular formula C5H11N2O3S- and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane.

Molecular Properties

Compound Name1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane
PubChem CID57075151
Molecular FormulaC5H11N2O3S-
Molecular Weight179.22 g/mol
Exact Mass179.05
IUPAC Name1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane
SMILESCC(CCNS(=O)[O-])C(N)=O
InChIInChI=1S/C5H12N2O3S/c1-4(5(6)8)2-3-7-11(9)10/h4,7H,2-3H2,1H3,(H2,6,8)(H,9,10)/p-1
InChIKeyVRTKNOQGIWMCMN-UHFFFAOYSA-M
XLogP-1.12
TPSA95.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane?
The IUPAC name of 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane (CID 57075151) is 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane.
What is the SMILES notation for 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane?
The canonical SMILES for 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane is CC(CCNS(=O)[O-])C(N)=O.
What is the InChIKey of 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane?
The InChIKey is VRTKNOQGIWMCMN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12N2O3S/c1-4(5(6)8)2-3-7-11(9)10/h4,7H,2-3H2,1H3,(H2,6,8)(H,9,10)/p-1.
What are the key properties of 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane?
1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane has a molecular weight of 179.22 g/mol, XLogP of -1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-1-oxo-4-(sulfinatoamino)butane is sourced from PubChem (CID 57075151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).