4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid

C16H22FNO3 — CID 82322745

IUPAC4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCc1cc(C(=O)C(CC(=O)O)NCCC(C)C)ccc1F
InChIInChI=1S/C16H22FNO3/c1-10(2)6-7-18-14(9-15(19)20)16(21)12-4-5-13(17)11(3)8-12/h4-5,8,10,14,18H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyCQIKKFPFAZDATP-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.80
Rot. Bonds8

About 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid

4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid (PubChem CID 82322745) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
PubChem CID82322745
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid
SMILESCc1cc(C(=O)C(CC(=O)O)NCCC(C)C)ccc1F
InChIInChI=1S/C16H22FNO3/c1-10(2)6-7-18-14(9-15(19)20)16(21)12-4-5-13(17)11(3)8-12/h4-5,8,10,14,18H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyCQIKKFPFAZDATP-UHFFFAOYSA-N
XLogP2.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82322731
3-(butylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322733
3-(cyclopropylamino)-4-(4-fluoro-3-methylphenyl)-4-oxobutanoic acid
CID 82322744
3-(2-carboxyethylamino)-4-(3,4-dimethylphenyl)-4-oxobutanoic acid
CID 82347609
4-fluoro-3-methyl-N-(3-methylbutyl)benzamide
CID 63212522
ethyl 4-(4-fluoro-3-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82322205
2-[[3-(4-fluoro-3-methylphenyl)-3-hydroxypropyl]amino]butanedioic acid
CID 110831498
4-(3,4-difluorophenyl)-3-(3-methoxypropylamino)-4-oxobutanoic acid
CID 82322860
4-(3,4-difluorophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82322868
4-(3,4-dimethylphenyl)-4-oxo-3-(prop-2-enylamino)butanoic acid
CID 82322333
1-(4-fluoro-3-methylphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923264
2-amino-1-(4-fluoro-3-methylphenyl)-3-methylbutan-1-one
CID 82040171

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid (CID 82322745) is 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid is Cc1cc(C(=O)C(CC(=O)O)NCCC(C)C)ccc1F.
What is the InChIKey of 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid?
The InChIKey is CQIKKFPFAZDATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-10(2)6-7-18-14(9-15(19)20)16(21)12-4-5-13(17)11(3)8-12/h4-5,8,10,14,18H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid?
4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid has a molecular weight of 295.35 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-3-methylphenyl)-3-(3-methylbutylamino)-4-oxobutanoic acid is sourced from PubChem (CID 82322745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).