1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane

C6H13NO4S — CID 159607588

IUPAC1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane
SMILESCOC(=O)C(NS(=O)O)C(C)C
InChIInChI=1S/C6H13NO4S/c1-4(2)5(6(8)11-3)7-12(9)10/h4-5,7H,1-3H3,(H,9,10)
InChIKeyPQTKMSIPGHJEPL-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.09
Rot. Bonds4

About 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane

1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane (PubChem CID 159607588) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane.

Molecular Properties

Compound Name1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane
PubChem CID159607588
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane
SMILESCOC(=O)C(NS(=O)O)C(C)C
InChIInChI=1S/C6H13NO4S/c1-4(2)5(6(8)11-3)7-12(9)10/h4-5,7H,1-3H3,(H,9,10)
InChIKeyPQTKMSIPGHJEPL-UHFFFAOYSA-N
XLogP-0.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-hydrazinyl-3-methylbutanoate
CID 55279143
methyl (2R)-3-methyl-2-(propan-2-ylamino)butanoate
CID 59435909
methyl (2S)-2-[(1-hydroxy-2-methylpropyl)amino]-3-methylbutanoate
CID 165095500
(2S)-2-amino-1-oxo-1-(sulfinoamino)oxypropane
CID 57317568
methyl (2S)-2-[[(2R,3R)-2,3-dihydroxy-4-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoyl]amino]-3-methylbutanoate
CID 102349924
methyl 3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 4662809
2-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]butanoic acid
CID 115352711
methyl (2S)-3-methyl-2-(propan-2-ylsulfonylamino)butanoate
CID 63821804
methyl (2S)-2-(dimethylcarbamoylamino)-3-methylbutanoate
CID 124511602
methyl 2-(2-bromopropanoylamino)-3-methylbutanoate
CID 82110652
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
methyl 3-methyl-2-[2-(1-oxo-1-propan-2-yloxypropan-2-yl)hydrazinyl]butanoate
CID 173263875

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane?
The IUPAC name of 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane (CID 159607588) is 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane.
What is the SMILES notation for 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane?
The canonical SMILES for 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane is COC(=O)C(NS(=O)O)C(C)C.
What is the InChIKey of 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane?
The InChIKey is PQTKMSIPGHJEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-4(2)5(6(8)11-3)7-12(9)10/h4-5,7H,1-3H3,(H,9,10).
What are the key properties of 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane?
1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane has a molecular weight of 195.24 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-methyl-1-oxo-2-(sulfinoamino)butane is sourced from PubChem (CID 159607588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).