3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

C9H15F3N2O5 — CID 55260318

IUPAC3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O5/c1-5(15)6(7(16)17)14-8(18)13-2-3-19-4-9(10,11)12/h5-6,15H,2-4H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyANUFJWXEQODEBE-UHFFFAOYSA-N
MW288.22 g/mol
LogP-0.30
Rot. Bonds7

About 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid

3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (PubChem CID 55260318) has the molecular formula C9H15F3N2O5 and a molecular weight of 288.22 g/mol. Its IUPAC name is 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
PubChem CID55260318
Molecular FormulaC9H15F3N2O5
Molecular Weight288.22 g/mol
Exact Mass288.09
IUPAC Name3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid
SMILESCC(O)C(NC(=O)NCCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H15F3N2O5/c1-5(15)6(7(16)17)14-8(18)13-2-3-19-4-9(10,11)12/h5-6,15H,2-4H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyANUFJWXEQODEBE-UHFFFAOYSA-N
XLogP-0.30
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid (CID 55260318) is 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is CC(O)C(NC(=O)NCCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
The InChIKey is ANUFJWXEQODEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O5/c1-5(15)6(7(16)17)14-8(18)13-2-3-19-4-9(10,11)12/h5-6,15H,2-4H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid?
3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid has a molecular weight of 288.22 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55260318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).