4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid

C13H16FNO4S — CID 66003521

IUPAC4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CSc1ccccc1F)CC(=O)O
InChIInChI=1S/C13H16FNO4S/c1-13(19,6-12(17)18)8-15-11(16)7-20-10-5-3-2-4-9(10)14/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQFIMBHGNWCYFTJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.26
Rot. Bonds7

About 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid

4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003521) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003521
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)CSc1ccccc1F)CC(=O)O
InChIInChI=1S/C13H16FNO4S/c1-13(19,6-12(17)18)8-15-11(16)7-20-10-5-3-2-4-9(10)14/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyQFIMBHGNWCYFTJ-UHFFFAOYSA-N
XLogP1.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid (CID 66003521) is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)CSc1ccccc1F)CC(=O)O.
What is the InChIKey of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is QFIMBHGNWCYFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-13(19,6-12(17)18)8-15-11(16)7-20-10-5-3-2-4-9(10)14/h2-5,19H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid?
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).