3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid

C12H14FNO3 — CID 114899883

IUPAC3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(F)ccc1CC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-7-5-9(13)4-3-8(7)6-12(2,10(14)15)11(16)17/h3-5H,6H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyCJVJQXOQKVRQRA-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.25
Rot. Bonds4

About 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 114899883) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID114899883
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Name3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(F)ccc1CC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C12H14FNO3/c1-7-5-9(13)4-3-8(7)6-12(2,10(14)15)11(16)17/h3-5H,6H2,1-2H3,(H2,14,15)(H,16,17)
InChIKeyCJVJQXOQKVRQRA-UHFFFAOYSA-N
XLogP1.25
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(4-fluoro-2-methylphenyl)-2-methylpropan-2-ol
CID 114346991
1-(4-fluoro-2-methylphenyl)-2-methylpropan-2-amine
CID 22063499
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 105411814
3-amino-2-methyl-3-oxo-2-[(2,4,6-trimethylphenyl)methyl]propanoic acid
CID 114899950
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899612
1-(4-fluoro-2-methylphenyl)-4,4-dimethylpentan-2-one
CID 114347218
2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbutanoic acid
CID 105372510
3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899867
3-(4-aminophenyl)-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350488
3-[(4-fluoro-2-methylphenyl)methylamino]-3-methylbutanamide
CID 104580146
3-[(4-fluoro-2-methylphenyl)methyl]pentan-3-amine
CID 114347085

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 114899883) is 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid is Cc1cc(F)ccc1CC(C)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is CJVJQXOQKVRQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-7-5-9(13)4-3-8(7)6-12(2,10(14)15)11(16)17/h3-5H,6H2,1-2H3,(H2,14,15)(H,16,17).
What are the key properties of 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 239.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).