methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate

C11H23NO4S — CID 134372972

IUPACmethyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate
SMILESCCCCNCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C11H23NO4S/c1-5-6-8-12-9-7-11(2,10(13)16-3)17(4,14)15/h12H,5-9H2,1-4H3
InChIKeyCKXONPHRNGQOMH-UHFFFAOYSA-N
MW265.37 g/mol
LogP0.74
Rot. Bonds8

About methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate

methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate (PubChem CID 134372972) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate
PubChem CID134372972
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Namemethyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate
SMILESCCCCNCCC(C)(C(=O)OC)S(C)(=O)=O
InChIInChI=1S/C11H23NO4S/c1-5-6-8-12-9-7-11(2,10(13)16-3)17(4,14)15/h12H,5-9H2,1-4H3
InChIKeyCKXONPHRNGQOMH-UHFFFAOYSA-N
XLogP0.74
TPSA72.47 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 ≤ 50.74
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate (CID 134372972) is methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate is CCCCNCCC(C)(C(=O)OC)S(C)(=O)=O.
What is the InChIKey of methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is CKXONPHRNGQOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-5-6-8-12-9-7-11(2,10(13)16-3)17(4,14)15/h12H,5-9H2,1-4H3.
What are the key properties of methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate?
methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 265.37 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 134372972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).