3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid

C13H16FNO3 — CID 114898789

IUPAC3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(CNC(=O)C(C)C(=O)O)cc(C)c1F
InChIInChI=1S/C13H16FNO3/c1-7-4-10(5-8(2)11(7)14)6-15-12(16)9(3)13(17)18/h4-5,9H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXICGLNUVPHLIAU-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.78
Rot. Bonds4

About 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid

3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114898789) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114898789
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(CNC(=O)C(C)C(=O)O)cc(C)c1F
InChIInChI=1S/C13H16FNO3/c1-7-4-10(5-8(2)11(7)14)6-15-12(16)9(3)13(17)18/h4-5,9H,6H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyXICGLNUVPHLIAU-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.78
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

2-methyl-3-oxo-3-[(2,3,5,6-tetramethylphenyl)methylamino]propanoic acid
CID 115164265
(2S)-4-[(4-fluoro-3,5-dimethylphenyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840511
3-[(2,4-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 115164254
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
2-methyl-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-ylmethylamino)propanoic acid
CID 115164248
1-[(4-fluoro-3,5-dimethylphenyl)methyl]-3-(2-methylpropyl)thiourea
CID 115687436
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3-dihydroxybenzamide
CID 114344540
3,3,3-trifluoro-2-[[(4-fluoro-3,5-dimethylphenyl)methylamino]methyl]propanoic acid
CID 103258518
N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]butanoic acid
CID 115185958
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid (CID 114898789) is 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid is Cc1cc(CNC(=O)C(C)C(=O)O)cc(C)c1F.
What is the InChIKey of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XICGLNUVPHLIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-7-4-10(5-8(2)11(7)14)6-15-12(16)9(3)13(17)18/h4-5,9H,6H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid?
3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluoro-3,5-dimethylphenyl)methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114898789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).