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

C15H20F2N2O3 — CID 18581119

IUPAC4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C15H20F2N2O3/c1-2-3-4-7-18-13(15(21)22)9-14(20)19-12-6-5-10(16)8-11(12)17/h5-6,8,13,18H,2-4,7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyCQRPXAYYJRONTL-UHFFFAOYSA-N
MW314.33 g/mol
LogP2.53
Rot. Bonds9

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

4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid (PubChem CID 18581119) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
PubChem CID18581119
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid
SMILESCCCCCNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O
InChIInChI=1S/C15H20F2N2O3/c1-2-3-4-7-18-13(15(21)22)9-14(20)19-12-6-5-10(16)8-11(12)17/h5-6,8,13,18H,2-4,7,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyCQRPXAYYJRONTL-UHFFFAOYSA-N
XLogP2.53
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-(2,4-difluoroanilino)-2-[[(2R)-2-ethylhexyl]amino]-4-oxobutanoic acid
CID 7592581
4-(2,4-difluoroanilino)-4-oxo-2-(2-phenylethylamino)butanoic acid
CID 18592776
4-(2,4-difluoroanilino)-2-methyl-4-oxobutanoic acid
CID 115164947
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]pentanoic acid
CID 43631780
N-(2,4-difluorophenyl)hexanamide
CID 3484261
(2R)-2-(hexylamino)-4-(2-hydroxy-5-methylanilino)-4-oxobutanoic acid
CID 41397718
2-(butylamino)-4-(2-hydroxyanilino)-4-oxobutanoic acid
CID 18858413
2-(butylamino)-4-[4-(diethylamino)-2-methylanilino]-4-oxobutanoic acid
CID 66491410
(2R)-4-(4-anilinoanilino)-4-oxo-2-(pentylamino)butanoic acid
CID 7591405
4-oxo-2-(pentylamino)-4-(2,4,6-trimethylanilino)butanoic acid
CID 16800068
4-oxo-2-(pentylamino)-4-(4-propan-2-ylanilino)butanoic acid
CID 3355492
(2S)-4-(3-fluoroanilino)-4-oxo-2-(propylamino)butanoic acid
CID 7592478

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid?
The IUPAC name of 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid (CID 18581119) is 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid.
What is the SMILES notation for 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid?
The canonical SMILES for 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid is CCCCCNC(CC(=O)Nc1ccc(F)cc1F)C(=O)O.
What is the InChIKey of 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid?
The InChIKey is CQRPXAYYJRONTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-2-3-4-7-18-13(15(21)22)9-14(20)19-12-6-5-10(16)8-11(12)17/h5-6,8,13,18H,2-4,7,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid?
4-(2,4-difluoroanilino)-4-oxo-2-(pentylamino)butanoic acid has a molecular weight of 314.33 g/mol, XLogP of 2.53, 9 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-(pentylamino)butanoic acid is sourced from PubChem (CID 18581119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).