2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid

C12H11F4NO3 — CID 119228036

IUPAC2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H11F4NO3/c1-5(12(19)20)4-17(2)11(18)8-9(15)6(13)3-7(14)10(8)16/h3,5H,4H2,1-2H3,(H,19,20)
InChIKeyMEMISOLNKVRXEE-UHFFFAOYSA-N
MW293.22 g/mol
LogP2.04
Rot. Bonds4

About 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid

2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid (PubChem CID 119228036) has the molecular formula C12H11F4NO3 and a molecular weight of 293.22 g/mol. Its IUPAC name is 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
PubChem CID119228036
Molecular FormulaC12H11F4NO3
Molecular Weight293.22 g/mol
Exact Mass293.07
IUPAC Name2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)c1c(F)c(F)cc(F)c1F)C(=O)O
InChIInChI=1S/C12H11F4NO3/c1-5(12(19)20)4-17(2)11(18)8-9(15)6(13)3-7(14)10(8)16/h3,5H,4H2,1-2H3,(H,19,20)
InChIKeyMEMISOLNKVRXEE-UHFFFAOYSA-N
XLogP2.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic 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-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122111592
3-[(5-fluoropyridine-3-carbonyl)-methylamino]-2-methylpropanoic acid
CID 104785540
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
4-bromo-2,6-difluoro-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 103747220
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2,4,6-trifluoro-N-methylbenzamide
CID 65098970
3-[(4-fluoro-1H-indole-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119228216
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 119228595
3-[(4-carbamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008504
3-[2-(3,4-difluorophenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122011279

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid (CID 119228036) is 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid is CC(CN(C)C(=O)c1c(F)c(F)cc(F)c1F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
The InChIKey is MEMISOLNKVRXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO3/c1-5(12(19)20)4-17(2)11(18)8-9(15)6(13)3-7(14)10(8)16/h3,5H,4H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid?
2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid has a molecular weight of 293.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 119228036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).