3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid

C11H11F2NO3 — CID 114899920

IUPAC3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(F)c(F)c1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-11(9(14)15,10(16)17)5-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyNHNJXDHIBYPAEG-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.08
Rot. Bonds4

About 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 114899920) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID114899920
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccc(F)c(F)c1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11F2NO3/c1-11(9(14)15,10(16)17)5-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyNHNJXDHIBYPAEG-UHFFFAOYSA-N
XLogP1.08
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 105411814
(2R)-3-amino-2-[(3-chlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013692
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
2-amino-2-[(3,4-difluorophenyl)methyl]-3,3,3-trifluoropropanoic acid
CID 82925210
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899867
3-amino-2-[(4-fluoro-2-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899883
3-(3,4-difluorophenyl)-2-hydroxy-2-methylpropanal
CID 82919795
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
2-amino-N-[1-(3,4-difluorophenyl)-2-methylpropan-2-yl]propanamide
CID 118878544
1-(3,4-difluorophenyl)-2-phenylpropan-2-amine
CID 82919895

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 114899920) is 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid is CC(Cc1ccc(F)c(F)c1)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is NHNJXDHIBYPAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-11(9(14)15,10(16)17)5-6-2-3-7(12)8(13)4-6/h2-4H,5H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).