4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid

C13H15F2NO3 — CID 82322868

IUPAC4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CC(=O)O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-7(2)16-11(6-12(17)18)13(19)8-3-4-9(14)10(15)5-8/h3-5,7,11,16H,6H2,1-2H3,(H,17,18)
InChIKeyCLGXZBRVONDOHQ-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.99
Rot. Bonds6

About 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid

4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid (PubChem CID 82322868) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
PubChem CID82322868
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
SMILESCC(C)NC(CC(=O)O)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-7(2)16-11(6-12(17)18)13(19)8-3-4-9(14)10(15)5-8/h3-5,7,11,16H,6H2,1-2H3,(H,17,18)
InChIKeyCLGXZBRVONDOHQ-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82349524
4-(3-cyano-4-fluorophenyl)-3-methyl-4-oxobutanoic acid
CID 107936552
6-amino-1-(3,4-difluorophenyl)-2-methylheptan-1-one
CID 116574127
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
CID 82322745
2-(3,4-difluorophenyl)-2-oxo-N-propan-2-ylacetamide
CID 82115211
(2R)-2-[(3,4-difluorobenzoyl)amino]-4-methylpentanoic acid
CID 42256010
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
(2S)-2-[(3,4-difluorobenzoyl)amino]propanoic acid
CID 42254634
4-(3,4-difluorophenyl)-3-methylbutanoic acid
CID 82935908

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid (CID 82322868) is 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid is CC(C)NC(CC(=O)O)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
The InChIKey is CLGXZBRVONDOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-7(2)16-11(6-12(17)18)13(19)8-3-4-9(14)10(15)5-8/h3-5,7,11,16H,6H2,1-2H3,(H,17,18).
What are the key properties of 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid has a molecular weight of 271.26 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 82322868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).