(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate

C13H16F2N2O3 — CID 7592540

IUPAC(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)[O-]
InChIInChI=1S/C13H16F2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyZIRZYVQSIJQNTQ-LLVKDONJSA-N
MW286.28 g/mol
LogP-0.61
Rot. Bonds7

About (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate

(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate (PubChem CID 7592540) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate.

Molecular Properties

Compound Name(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
PubChem CID7592540
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate
SMILESCCC[NH2+][C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)[O-]
InChIInChI=1S/C13H16F2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1
InChIKeyZIRZYVQSIJQNTQ-LLVKDONJSA-N
XLogP-0.61
TPSA85.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(2,4-difluoroanilino)-2-[3-(dimethylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7592556
(2R)-4-(2,4-difluoroanilino)-2-[[(2S)-2-ethylhexyl]azaniumyl]-4-oxobutanoate
CID 7592582
(2R)-4-(2-methoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7060622
(2S)-4-(2,5-dichloroanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7166408
(2S)-4-(2,4-dimethoxyanilino)-4-oxo-2-(propylazaniumyl)butanoate
CID 7591939
(2S)-4-(2,4-difluoroanilino)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7592514
4-anilino-4-oxo-2-(propylazaniumyl)butanoate
CID 6914815
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
N-(2,4-difluorophenyl)hexanamide
CID 3484261
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631780
N'-(2,4-difluorophenyl)-N-propylpropanediamide
CID 108940750
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The IUPAC name of (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate (CID 7592540) is (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate.
What is the SMILES notation for (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The canonical SMILES for (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate is CCC[NH2+][C@H](CC(=O)Nc1ccc(F)cc1F)C(=O)[O-].
What is the InChIKey of (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
The InChIKey is ZIRZYVQSIJQNTQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-2-5-16-11(13(19)20)7-12(18)17-10-4-3-8(14)6-9(10)15/h3-4,6,11,16H,2,5,7H2,1H3,(H,17,18)(H,19,20)/t11-/m1/s1.
What are the key properties of (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate?
(2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate has a molecular weight of 286.28 g/mol, XLogP of -0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,4-difluoroanilino)-4-oxo-2-(propylazaniumyl)butanoate is sourced from PubChem (CID 7592540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).