2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H13F2NO3S — CID 16778381

IUPAC2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyXYHLLLQJRXMCER-UHFFFAOYSA-N
MW289.30 g/mol
LogP1.90
Rot. Bonds6

About 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 16778381) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID16778381
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C12H13F2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyXYHLLLQJRXMCER-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-fluoro-2-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 115298397
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
(2S)-2-[(5-fluoro-2-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153458
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
2-[(2,4-difluorobenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780270
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906248
(2S)-2-[(2-fluoro-5-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61153302
2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 4908367

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 16778381) is 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XYHLLLQJRXMCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c1-19-5-4-10(12(17)18)15-11(16)8-3-2-7(13)6-9(8)14/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 289.30 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 16778381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).