3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid

C12H13FN2O6S — CID 167983903

IUPAC3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1F
InChIInChI=1S/C12H13FN2O6S/c1-12(2,5-10(16)17)15-22(19,20)9-4-8-7(3-6(9)13)14-11(18)21-8/h3-4,15H,5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYVSVLEHWKOYJDF-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.79
Rot. Bonds5

About 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid

3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid (PubChem CID 167983903) has the molecular formula C12H13FN2O6S and a molecular weight of 332.31 g/mol. Its IUPAC name is 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid
PubChem CID167983903
Molecular FormulaC12H13FN2O6S
Molecular Weight332.31 g/mol
Exact Mass332.05
IUPAC Name3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1F
InChIInChI=1S/C12H13FN2O6S/c1-12(2,5-10(16)17)15-22(19,20)9-4-8-7(3-6(9)13)14-11(18)21-8/h3-4,15H,5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyYVSVLEHWKOYJDF-UHFFFAOYSA-N
XLogP0.79
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid (CID 167983903) is 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NS(=O)(=O)c1cc2oc(=O)[nH]c2cc1F.
What is the InChIKey of 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
The InChIKey is YVSVLEHWKOYJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O6S/c1-12(2,5-10(16)17)15-22(19,20)9-4-8-7(3-6(9)13)14-11(18)21-8/h3-4,15H,5H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid?
3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid has a molecular weight of 332.31 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 167983903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).