methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate

C11H23NO4S — CID 106714759

IUPACmethyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCCCC(C)(C)CN
InChIInChI=1S/C11H23NO4S/c1-11(2,9-12)6-4-5-7-17(14,15)8-10(13)16-3/h4-9,12H2,1-3H3
InChIKeyALUQOVRTWPOGPG-UHFFFAOYSA-N
MW265.37 g/mol
LogP0.73
Rot. Bonds8

About methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate

methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate (PubChem CID 106714759) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate
PubChem CID106714759
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Namemethyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)CCCCC(C)(C)CN
InChIInChI=1S/C11H23NO4S/c1-11(2,9-12)6-4-5-7-17(14,15)8-10(13)16-3/h4-9,12H2,1-3H3
InChIKeyALUQOVRTWPOGPG-UHFFFAOYSA-N
XLogP0.73
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-methoxy-2-oxoethyl)sulfonylbutanoate
CID 43617881
methyl 2-[(6-amino-5,5-dimethylhexyl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 106708104
methyl 2-(4-aminopentylsulfonyl)acetate
CID 64675170
2,2-dimethyl-5-propylsulfonylpentan-1-amine
CID 65263142
methyl 2-[3-[2-(aminomethyl)phenoxy]propylsulfonyl]acetate
CID 64698853
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
methyl 2-[3-(2-aminoethylamino)-3-oxopropyl]sulfonylacetate
CID 82182738
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylpropanoate
CID 116686629
6-methoxy-2,2-dimethylhexan-1-amine
CID 104649285
ethyl 2-dodecylsulfonylacetate
CID 71568625
methyl 2-[1-(6-amino-5,5-dimethylhexyl)piperidin-2-yl]acetate
CID 106708111
tert-butyl N-(5-amino-4,4-dimethylpentyl)carbamate
CID 72943143

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate?
The IUPAC name of methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate (CID 106714759) is methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate?
The canonical SMILES for methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate is COC(=O)CS(=O)(=O)CCCCC(C)(C)CN.
What is the InChIKey of methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate?
The InChIKey is ALUQOVRTWPOGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-11(2,9-12)6-4-5-7-17(14,15)8-10(13)16-3/h4-9,12H2,1-3H3.
What are the key properties of methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate?
methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate has a molecular weight of 265.37 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-5,5-dimethylhexyl)sulfonylacetate is sourced from PubChem (CID 106714759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).