2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid

C9H16F3NO3 — CID 66274629

IUPAC2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
SMILESCC(C)NC(COC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-5(2)13-7(8(14)15)4-16-6(3)9(10,11)12/h5-7,13H,4H2,1-3H3,(H,14,15)
InChIKeyJJXSBNBEINFDBC-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.40
Rot. Bonds6

About 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid

2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid (PubChem CID 66274629) has the molecular formula C9H16F3NO3 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid.

Molecular Properties

Compound Name2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
PubChem CID66274629
Molecular FormulaC9H16F3NO3
Molecular Weight243.22 g/mol
Exact Mass243.11
IUPAC Name2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid
SMILESCC(C)NC(COC(C)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H16F3NO3/c1-5(2)13-7(8(14)15)4-16-6(3)9(10,11)12/h5-7,13H,4H2,1-3H3,(H,14,15)
InChIKeyJJXSBNBEINFDBC-UHFFFAOYSA-N
XLogP1.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)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

Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid?
The IUPAC name of 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid (CID 66274629) is 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid.
What is the SMILES notation for 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid?
The canonical SMILES for 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid is CC(C)NC(COC(C)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid?
The InChIKey is JJXSBNBEINFDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO3/c1-5(2)13-7(8(14)15)4-16-6(3)9(10,11)12/h5-7,13H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid?
2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid has a molecular weight of 243.22 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylamino)-3-(1,1,1-trifluoropropan-2-yloxy)propanoic acid is sourced from PubChem (CID 66274629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).