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

C5H12N2O3S — CID 57075152

IUPAC1-amino-2-methyl-1-oxo-4-(sulfinoamino)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)
InChIKeyVRTKNOQGIWMCMN-UHFFFAOYSA-N
MW180.23 g/mol
LogP-0.78
Rot. Bonds5

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

1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane (PubChem CID 57075152) has the molecular formula C5H12N2O3S and a molecular weight of 180.23 g/mol. Its IUPAC name is 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane.

Molecular Properties

Compound Name1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane
PubChem CID57075152
Molecular FormulaC5H12N2O3S
Molecular Weight180.23 g/mol
Exact Mass180.06
IUPAC Name1-amino-2-methyl-1-oxo-4-(sulfinoamino)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)
InChIKeyVRTKNOQGIWMCMN-UHFFFAOYSA-N
XLogP-0.78
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
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 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane?
The IUPAC name of 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane (CID 57075152) is 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane.
What is the SMILES notation for 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane?
The canonical SMILES for 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane is CC(CCNS(=O)O)C(N)=O.
What is the InChIKey of 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane?
The InChIKey is VRTKNOQGIWMCMN-UHFFFAOYSA-N. 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).
What are the key properties of 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane?
1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane has a molecular weight of 180.23 g/mol, XLogP of -0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methyl-1-oxo-4-(sulfinoamino)butane is sourced from PubChem (CID 57075152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).