2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid

C13H14F3NO3 — CID 122111592

IUPAC2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Cc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(13(19)20)6-17(2)12(18)4-8-3-10(15)11(16)5-9(8)14/h3,5,7H,4,6H2,1-2H3,(H,19,20)
InChIKeyVUQAMKULTZUQDF-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.83
Rot. Bonds5

About 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid (PubChem CID 122111592) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
PubChem CID122111592
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)Cc1cc(F)c(F)cc1F)C(=O)O
InChIInChI=1S/C13H14F3NO3/c1-7(13(19)20)6-17(2)12(18)4-8-3-10(15)11(16)5-9(8)14/h3,5,7H,4,6H2,1-2H3,(H,19,20)
InChIKeyVUQAMKULTZUQDF-UHFFFAOYSA-N
XLogP1.83
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
2-methyl-3-[methyl-(2,3,5,6-tetrafluorobenzoyl)amino]propanoic acid
CID 119228036
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796
2-[cyclopropyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid
CID 122067370
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 55008446
3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 122111534
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid
CID 120535316
3-[[4-(3-fluorophenyl)-3-methyl-4-oxobutanoyl]-methylamino]-2-methylpropanoic acid
CID 122111701

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid (CID 122111592) is 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid is CC(CN(C)C(=O)Cc1cc(F)c(F)cc1F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
The InChIKey is VUQAMKULTZUQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-7(13(19)20)6-17(2)12(18)4-8-3-10(15)11(16)5-9(8)14/h3,5,7H,4,6H2,1-2H3,(H,19,20).
What are the key properties of 2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid has a molecular weight of 289.25 g/mol, XLogP of 1.83, 5 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-(2,4,5-trifluorophenyl)acetyl]amino]propanoic acid is sourced from PubChem (CID 122111592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).