methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate

C13H27NO4S — CID 64674371

IUPACmethyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate
SMILESCCCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C
InChIInChI=1S/C13H27NO4S/c1-6-8-14-11(13(2,3)4)10-19(16,17)9-7-12(15)18-5/h11,14H,6-10H2,1-5H3
InChIKeyWZOJNRZYKLREMN-UHFFFAOYSA-N
MW293.43 g/mol
LogP1.38
Rot. Bonds8

About methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate

methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate (PubChem CID 64674371) has the molecular formula C13H27NO4S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate
PubChem CID64674371
Molecular FormulaC13H27NO4S
Molecular Weight293.43 g/mol
Exact Mass293.17
IUPAC Namemethyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate
SMILESCCCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C
InChIInChI=1S/C13H27NO4S/c1-6-8-14-11(13(2,3)4)10-19(16,17)9-7-12(15)18-5/h11,14H,6-10H2,1-5H3
InChIKeyWZOJNRZYKLREMN-UHFFFAOYSA-N
XLogP1.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate (CID 64674371) is methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate is CCCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate?
The InChIKey is WZOJNRZYKLREMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO4S/c1-6-8-14-11(13(2,3)4)10-19(16,17)9-7-12(15)18-5/h11,14H,6-10H2,1-5H3.
What are the key properties of methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate?
methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate has a molecular weight of 293.43 g/mol, XLogP of 1.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,3-dimethyl-2-(propylamino)butyl]sulfonylpropanoate is sourced from PubChem (CID 64674371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).