4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid

C9H19NO4S — CID 63191866

IUPAC4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-10(6-3-5-9(11)12)7-4-8-15(2,13)14/h3-8H2,1-2H3,(H,11,12)
InChIKeyWJZFSKDSXLFCHA-UHFFFAOYSA-N
MW237.32 g/mol
LogP0.22
Rot. Bonds8

About 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid

4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid (PubChem CID 63191866) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid
PubChem CID63191866
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)CCCS(C)(=O)=O
InChIInChI=1S/C9H19NO4S/c1-10(6-3-5-9(11)12)7-4-8-15(2,13)14/h3-8H2,1-2H3,(H,11,12)
InChIKeyWJZFSKDSXLFCHA-UHFFFAOYSA-N
XLogP0.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid (CID 63191866) is 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid is CN(CCCC(=O)O)CCCS(C)(=O)=O.
What is the InChIKey of 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid?
The InChIKey is WJZFSKDSXLFCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-10(6-3-5-9(11)12)7-4-8-15(2,13)14/h3-8H2,1-2H3,(H,11,12).
What are the key properties of 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid?
4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid has a molecular weight of 237.32 g/mol, XLogP of 0.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(3-methylsulfonylpropyl)amino]butanoic acid is sourced from PubChem (CID 63191866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).