3-amino-3-(4-methylsulfonylphenyl)butanoic acid

C11H15NO4S — CID 64664945

IUPAC3-amino-3-(4-methylsulfonylphenyl)butanoic acid
SMILESCC(N)(CC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-11(12,7-10(13)14)8-3-5-9(6-4-8)17(2,15)16/h3-6H,7,12H2,1-2H3,(H,13,14)
InChIKeyMHDHAFYRBBNCBX-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.74
Rot. Bonds4

About 3-amino-3-(4-methylsulfonylphenyl)butanoic acid

3-amino-3-(4-methylsulfonylphenyl)butanoic acid (PubChem CID 64664945) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-amino-3-(4-methylsulfonylphenyl)butanoic acid.

Molecular Properties

Compound Name3-amino-3-(4-methylsulfonylphenyl)butanoic acid
PubChem CID64664945
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name3-amino-3-(4-methylsulfonylphenyl)butanoic acid
SMILESCC(N)(CC(=O)O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-11(12,7-10(13)14)8-3-5-9(6-4-8)17(2,15)16/h3-6H,7,12H2,1-2H3,(H,13,14)
InChIKeyMHDHAFYRBBNCBX-UHFFFAOYSA-N
XLogP0.74
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-methylsulfonylphenyl)butanoic acid?
The IUPAC name of 3-amino-3-(4-methylsulfonylphenyl)butanoic acid (CID 64664945) is 3-amino-3-(4-methylsulfonylphenyl)butanoic acid.
What is the SMILES notation for 3-amino-3-(4-methylsulfonylphenyl)butanoic acid?
The canonical SMILES for 3-amino-3-(4-methylsulfonylphenyl)butanoic acid is CC(N)(CC(=O)O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-amino-3-(4-methylsulfonylphenyl)butanoic acid?
The InChIKey is MHDHAFYRBBNCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-11(12,7-10(13)14)8-3-5-9(6-4-8)17(2,15)16/h3-6H,7,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(4-methylsulfonylphenyl)butanoic acid?
3-amino-3-(4-methylsulfonylphenyl)butanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-methylsulfonylphenyl)butanoic acid is sourced from PubChem (CID 64664945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).