2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid

C11H11F2NO4 — CID 61242712

IUPAC2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO4/c12-7-2-1-6(5-8(7)13)10(16)14-9(3-4-15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)
InChIKeyXAJSNYRGFGVNLK-UHFFFAOYSA-N
MW259.21 g/mol
LogP0.53
Rot. Bonds5

About 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid

2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid (PubChem CID 61242712) has the molecular formula C11H11F2NO4 and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
PubChem CID61242712
Molecular FormulaC11H11F2NO4
Molecular Weight259.21 g/mol
Exact Mass259.07
IUPAC Name2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H11F2NO4/c12-7-2-1-6(5-8(7)13)10(16)14-9(3-4-15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18)
InChIKeyXAJSNYRGFGVNLK-UHFFFAOYSA-N
XLogP0.53
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-difluorobenzoyl)amino]butanoic acid
CID 42255214
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
2-[(3,5-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243994
2-[(3,4-dimethylbenzoyl)amino]-4-hydroxybutanoic acid
CID 61243816
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
4-hydroxy-2-[(4-hydroxybenzoyl)amino]butanoic acid
CID 61243635
3,4-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzamide
CID 113254979
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
2-[(3,5-dichlorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61243638
4-hydroxy-2-[(4-methylbenzoyl)amino]butanoic acid
CID 61243079
(2R)-2-[(4-bromobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823375
(2S)-4-hydroxy-2-[(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 107822093

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid (CID 61242712) is 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid is O=C(NC(CCO)C(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid?
The InChIKey is XAJSNYRGFGVNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO4/c12-7-2-1-6(5-8(7)13)10(16)14-9(3-4-15)11(17)18/h1-2,5,9,15H,3-4H2,(H,14,16)(H,17,18).
What are the key properties of 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid?
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid has a molecular weight of 259.21 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61242712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).