2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid

C9H15F3N2O3 — CID 63227910

IUPAC2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-6(7(15)16)5-14(2)8(17)13-4-3-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyZFMWOBMGCYEIEC-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.30
Rot. Bonds5

About 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid (PubChem CID 63227910) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
PubChem CID63227910
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-6(7(15)16)5-14(2)8(17)13-4-3-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyZFMWOBMGCYEIEC-UHFFFAOYSA-N
XLogP1.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid (CID 63227910) is 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid is CC(CN(C)C(=O)NCCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
The InChIKey is ZFMWOBMGCYEIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-6(7(15)16)5-14(2)8(17)13-4-3-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 63227910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).