2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid

C14H18F3N3O4 — CID 122007379

IUPAC2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCOc1ncccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F3N3O4/c1-9(12(21)22)8-20(2)13(23)19-6-7-24-11-10(14(15,16)17)4-3-5-18-11/h3-5,9H,6-8H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGZBXRMUOKFRBRB-UHFFFAOYSA-N
MW349.31 g/mol
LogP1.84
Rot. Bonds7

About 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid

2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid (PubChem CID 122007379) has the molecular formula C14H18F3N3O4 and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
PubChem CID122007379
Molecular FormulaC14H18F3N3O4
Molecular Weight349.31 g/mol
Exact Mass349.12
IUPAC Name2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCOc1ncccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F3N3O4/c1-9(12(21)22)8-20(2)13(23)19-6-7-24-11-10(14(15,16)17)4-3-5-18-11/h3-5,9H,6-8H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyGZBXRMUOKFRBRB-UHFFFAOYSA-N
XLogP1.84
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006806
2-methyl-3-[methyl-[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120524125
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833535
3-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]propanoic acid
CID 122007372
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874
2-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 120697842
4-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120697837
2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
2-methyl-3-[methyl-[3-[3-(trifluoromethyl)phenyl]butylcarbamoyl]amino]propanoic acid
CID 122004723
4-[[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylamino]methyl]benzoic acid
CID 122032156
3-[2-(2-ethoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000462
3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]pyridine-2-carboxylic acid
CID 61396205

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid (CID 122007379) is 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid is CC(CN(C)C(=O)NCCOc1ncccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid?
The InChIKey is GZBXRMUOKFRBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O4/c1-9(12(21)22)8-20(2)13(23)19-6-7-24-11-10(14(15,16)17)4-3-5-18-11/h3-5,9H,6-8H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid has a molecular weight of 349.31 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122007379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).