methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate

C10H19NO5S — CID 43431344

IUPACmethyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate
SMILESCOC(=O)C(NC(=O)CCS(C)(=O)=O)C(C)C
InChIInChI=1S/C10H19NO5S/c1-7(2)9(10(13)16-3)11-8(12)5-6-17(4,14)15/h7,9H,5-6H2,1-4H3,(H,11,12)
InChIKeyZYQDBBQWTHNGTI-UHFFFAOYSA-N
MW265.33 g/mol
LogP-0.27
Rot. Bonds6

About methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate

methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate (PubChem CID 43431344) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate
PubChem CID43431344
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Namemethyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate
SMILESCOC(=O)C(NC(=O)CCS(C)(=O)=O)C(C)C
InChIInChI=1S/C10H19NO5S/c1-7(2)9(10(13)16-3)11-8(12)5-6-17(4,14)15/h7,9H,5-6H2,1-4H3,(H,11,12)
InChIKeyZYQDBBQWTHNGTI-UHFFFAOYSA-N
XLogP-0.27
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate?
The IUPAC name of methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate (CID 43431344) is methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate.
What is the SMILES notation for methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate?
The canonical SMILES for methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate is COC(=O)C(NC(=O)CCS(C)(=O)=O)C(C)C.
What is the InChIKey of methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate?
The InChIKey is ZYQDBBQWTHNGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-7(2)9(10(13)16-3)11-8(12)5-6-17(4,14)15/h7,9H,5-6H2,1-4H3,(H,11,12).
What are the key properties of methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate?
methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate has a molecular weight of 265.33 g/mol, XLogP of -0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3-methylsulfonylpropanoylamino)butanoate is sourced from PubChem (CID 43431344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).