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

C13H16FNO3S — CID 80539179

IUPAC4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-9(13(17)18)6-7-15-12(16)8-19-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOIHMRCQOQFBBQH-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.14
Rot. Bonds7

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

4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid (PubChem CID 80539179) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
PubChem CID80539179
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-9(13(17)18)6-7-15-12(16)8-19-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOIHMRCQOQFBBQH-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

2-methyl-4-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 80538437
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid
CID 80538451
(2R)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3-methylbutanoic acid
CID 79011185
5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-2-methylpentanoic acid
CID 104681646
N-(3-aminobutyl)-2-phenylsulfanylacetamide
CID 63253683
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
2-(4-chlorophenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 112781367
3-[[2-(4-fluorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43240732
2-(4-fluorophenyl)sulfanyl-N-(5-hydroxypentyl)acetamide
CID 107318521
N-[2-(4-fluorophenyl)ethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 977302
(2S)-2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-3,3-dimethylbutanoic acid
CID 61143830
2-(4-fluorophenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 894218

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid (CID 80539179) is 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid is CC(CCNC(=O)CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
The InChIKey is OIHMRCQOQFBBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-9(13(17)18)6-7-15-12(16)8-19-11-4-2-10(14)3-5-11/h2-5,9H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid?
4-[[2-(4-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-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).