2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid

C13H16FNO5S — CID 63048065

IUPAC2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccc(F)cc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H16FNO5S/c1-8-3-4-9(14)7-10(8)12(16)15-11(13(17)18)5-6-21(2,19)20/h3-4,7,11H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJZVUPBBYKKOYDG-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.75
Rot. Bonds6

About 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid

2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 63048065) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID63048065
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCc1ccc(F)cc1C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H16FNO5S/c1-8-3-4-9(14)7-10(8)12(16)15-11(13(17)18)5-6-21(2,19)20/h3-4,7,11H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJZVUPBBYKKOYDG-UHFFFAOYSA-N
XLogP0.75
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
(2R)-4-amino-2-[(5-fluoro-2-methylbenzoyl)amino]-4-oxobutanoic acid
CID 94994061
2-[(2-hydroxy-3-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43094510
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
CID 95359084

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid (CID 63048065) is 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid is Cc1ccc(F)cc1C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is JZVUPBBYKKOYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-8-3-4-9(14)7-10(8)12(16)15-11(13(17)18)5-6-21(2,19)20/h3-4,7,11H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 63048065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).