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

C13H16FNO5S — CID 43100976

IUPAC2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO5S/c1-21(19,20)7-6-11(13(17)18)15-12(16)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOUUSCLDIDNLAQQ-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.37
Rot. Bonds7

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

2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 43100976) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID43100976
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C13H16FNO5S/c1-21(19,20)7-6-11(13(17)18)15-12(16)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18)
InChIKeyOUUSCLDIDNLAQQ-UHFFFAOYSA-N
XLogP0.37
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
4-methylsulfonyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 43105283
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 62389938
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
(2R)-2-[3-(4-fluorophenyl)propanoylamino]pentanoic acid
CID 93252359
2-[(3-fluorophenyl)carbamoylamino]-4-methylsulfonylbutanoic acid
CID 61028864
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
(2S)-2-[[2-(4-aminophenyl)acetyl]amino]hexanoic acid
CID 107146910
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
N-[(2R)-1-[(4-fluorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9270486

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid (CID 43100976) is 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is OUUSCLDIDNLAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-21(19,20)7-6-11(13(17)18)15-12(16)8-9-2-4-10(14)5-3-9/h2-5,11H,6-8H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid?
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43100976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).