2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid

C13H16FNO3S — CID 16785909

IUPAC2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-19-7-6-11(13(17)18)15-12(16)8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeySWNPQHZGXJDNBO-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.69
Rot. Bonds7

About 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid

2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 16785909) has the molecular formula C13H16FNO3S and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID16785909
Molecular FormulaC13H16FNO3S
Molecular Weight285.34 g/mol
Exact Mass285.08
IUPAC Name2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Cc1ccccc1F)C(=O)O
InChIInChI=1S/C13H16FNO3S/c1-19-7-6-11(13(17)18)15-12(16)8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeySWNPQHZGXJDNBO-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylpentanoic acid
CID 30115441
(2S)-2-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63303756
(2S)-2-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99124287
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(2-fluorophenyl)acetyl]amino]propanoic acid
CID 30120740
2-[[2-(2-fluorophenyl)acetyl]amino]-3-sulfopropanoic acid
CID 89123607
4-methylsulfanyl-2-[(2-phenylsulfanylacetyl)amino]butanoic acid
CID 43238667

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid (CID 16785909) is 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Cc1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is SWNPQHZGXJDNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3S/c1-19-7-6-11(13(17)18)15-12(16)8-9-4-2-3-5-10(9)14/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 285.34 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 16785909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).