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

C12H14FNO4S — CID 66172991

IUPAC3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CSc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-12(18,11(16)17)7-14-10(15)6-19-9-5-3-2-4-8(9)13/h2-5,18H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyMCQGLXPDDRCVGJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.87
Rot. Bonds6

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

3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172991) has the molecular formula C12H14FNO4S and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172991
Molecular FormulaC12H14FNO4S
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)CSc1ccccc1F)C(=O)O
InChIInChI=1S/C12H14FNO4S/c1-12(18,11(16)17)7-14-10(15)6-19-9-5-3-2-4-8(9)13/h2-5,18H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyMCQGLXPDDRCVGJ-UHFFFAOYSA-N
XLogP0.87
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethyl-2-hydroxybutyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 65112402
2-(2-fluorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914295
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172149
2-(2-fluorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82724258
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43391360
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
3-[(3-amino-3-phenylpropanoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66175762
3-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66173601
3-[(2,3-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172000
2-hydroxy-2-methyl-3-[(2-methylsulfanylacetyl)amino]propanoic acid
CID 66171975
2-(2-fluorophenyl)sulfanylacetic acid
CID 2740386
2-(2-fluorophenyl)sulfanyl-N-[[4-(hydroxymethyl)phenyl]methyl]acetamide
CID 107232672

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 66172991) is 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)CSc1ccccc1F)C(=O)O.
What is the InChIKey of 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is MCQGLXPDDRCVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4S/c1-12(18,11(16)17)7-14-10(15)6-19-9-5-3-2-4-8(9)13/h2-5,18H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 287.31 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).