4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

C18H18F2N2O3 — CID 18592776

IUPAC4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F2N2O3/c19-13-6-7-15(14(20)10-13)22-17(23)11-16(18(24)25)21-9-8-12-4-2-1-3-5-12/h1-7,10,16,21H,8-9,11H2,(H,22,23)(H,24,25)
InChIKeyWXFRNTUMGFSRKD-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.58
Rot. Bonds8

About 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid

4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (PubChem CID 18592776) has the molecular formula C18H18F2N2O3 and a molecular weight of 348.35 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
PubChem CID18592776
Molecular FormulaC18H18F2N2O3
Molecular Weight348.35 g/mol
Exact Mass348.13
IUPAC Name4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
SMILESO=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(F)cc1F
InChIInChI=1S/C18H18F2N2O3/c19-13-6-7-15(14(20)10-13)22-17(23)11-16(18(24)25)21-9-8-12-4-2-1-3-5-12/h1-7,10,16,21H,8-9,11H2,(H,22,23)(H,24,25)
InChIKeyWXFRNTUMGFSRKD-UHFFFAOYSA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 18581119
(2R)-4-(2,5-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 749008
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
(2R)-4-(2,3-dichloroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 40567011
(2R)-4-(3,4-dimethylanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 7166284
(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
2-[2-(3,4-dimethoxyphenyl)ethylamino]-4-(2-methoxyanilino)-4-oxobutanoic acid
CID 3359974
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631780
1-(2,4-difluorophenyl)-3-(4-phenylbutyl)urea
CID 24818673
4-N-(2,4-difluorophenyl)-1-N-(2-phenylethyl)cyclohexane-1,4-dicarboxamide
CID 109149008
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
(2R)-3-hydroxy-2-(2-phenylethylamino)propanoic acid
CID 70101907

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The IUPAC name of 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid (CID 18592776) is 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid.
What is the SMILES notation for 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The canonical SMILES for 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
The InChIKey is WXFRNTUMGFSRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O3/c19-13-6-7-15(14(20)10-13)22-17(23)11-16(18(24)25)21-9-8-12-4-2-1-3-5-12/h1-7,10,16,21H,8-9,11H2,(H,22,23)(H,24,25).
What are the key properties of 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid?
4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid has a molecular weight of 348.35 g/mol, XLogP of 2.58, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid is sourced from PubChem (CID 18592776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).