2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid

C9H14F3NO4 — CID 103790547

IUPAC2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
SMILESCN(C(=O)COCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-8(2,7(15)16)13(3)6(14)4-17-5-9(10,11)12/h4-5H2,1-3H3,(H,15,16)
InChIKeyKTVHOHJBNBQKFQ-UHFFFAOYSA-N
MW257.21 g/mol
LogP0.89
Rot. Bonds5

About 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid

2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid (PubChem CID 103790547) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
PubChem CID103790547
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid
SMILESCN(C(=O)COCC(F)(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C9H14F3NO4/c1-8(2,7(15)16)13(3)6(14)4-17-5-9(10,11)12/h4-5H2,1-3H3,(H,15,16)
InChIKeyKTVHOHJBNBQKFQ-UHFFFAOYSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid (CID 103790547) is 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid is CN(C(=O)COCC(F)(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
The InChIKey is KTVHOHJBNBQKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-8(2,7(15)16)13(3)6(14)4-17-5-9(10,11)12/h4-5H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid?
2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid has a molecular weight of 257.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[methyl-[2-(2,2,2-trifluoroethoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 103790547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).