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

C13H16FNO3S — CID 80538451

IUPAC4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CSc1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-9(13(17)18)6-7-15-12(16)8-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMLXTWFYLHOBEIG-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.14
Rot. Bonds7

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

4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid (PubChem CID 80538451) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
PubChem CID80538451
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CSc1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-9(13(17)18)6-7-15-12(16)8-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyMLXTWFYLHOBEIG-UHFFFAOYSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80539179
2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 80538437
2-(2-fluorophenyl)sulfanyl-N-(3-methyl-2-propan-2-ylbutyl)acetamide
CID 102914295
4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 80538101
(2S)-2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61152911
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-2-phenylethyl)acetamide
CID 43391360
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172991
1-(2-fluorophenyl)sulfanyl-3-methylpentan-2-one
CID 79446136
2-(2-fluorophenyl)sulfanyl-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103944451
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
N-(2-ethyl-2-hydroxybutyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 65112402
4-fluoro-3-[2-(3-methylbutylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 80557120

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid (CID 80538451) is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)CSc1ccccc1F)C(=O)O.
What is the InChIKey of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The InChIKey is MLXTWFYLHOBEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9(13(17)18)6-7-15-12(16)8-19-11-5-3-2-4-10(11)14/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).