2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid

C13H16F2N2O3 — CID 43631780

IUPAC2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-2-3-11(13(19)20)16-7-12(18)17-10-5-4-8(14)6-9(10)15/h4-6,11,16H,2-3,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyRRGDYDUMFJCCBO-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.75
Rot. Bonds7

About 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid

2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid (PubChem CID 43631780) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
PubChem CID43631780
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
SMILESCCCC(NCC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-2-3-11(13(19)20)16-7-12(18)17-10-5-4-8(14)6-9(10)15/h4-6,11,16H,2-3,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyRRGDYDUMFJCCBO-UHFFFAOYSA-N
XLogP1.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
2-(2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 109011050
N-(2,4-difluorophenyl)-2-[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]acetamide
CID 8991959
2-[[2-(4-chloroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631680
2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9370429
N-(2,4-difluorophenyl)hexanamide
CID 3484261
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263881
(2S)-2-[(2,4-difluorobenzoyl)amino]pentanoic acid
CID 107564266
2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]propanoic acid
CID 43467290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid?
The IUPAC name of 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid (CID 43631780) is 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid?
The canonical SMILES for 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid is CCCC(NCC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid?
The InChIKey is RRGDYDUMFJCCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-2-3-11(13(19)20)16-7-12(18)17-10-5-4-8(14)6-9(10)15/h4-6,11,16H,2-3,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid?
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid is sourced from PubChem (CID 43631780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).