2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid

C12H16FNO4S — CID 22645018

IUPAC2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c1-8(2)11(12(15)16)14(3)19(17,18)10-6-4-9(13)5-7-10/h4-8,11H,1-3H3,(H,15,16)
InChIKeyJSYXKFRRQULHOF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.56
Rot. Bonds5

About 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid

2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid (PubChem CID 22645018) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid
PubChem CID22645018
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C12H16FNO4S/c1-8(2)11(12(15)16)14(3)19(17,18)10-6-4-9(13)5-7-10/h4-8,11H,1-3H3,(H,15,16)
InChIKeyJSYXKFRRQULHOF-UHFFFAOYSA-N
XLogP1.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid (CID 22645018) is 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid?
The InChIKey is JSYXKFRRQULHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8(2)11(12(15)16)14(3)19(17,18)10-6-4-9(13)5-7-10/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid?
2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 22645018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).