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

C8H13F3N2O5 — CID 66166963

IUPAC2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCOCC(F)(F)F)NCC(O)C(=O)O
InChIInChI=1S/C8H13F3N2O5/c9-8(10,11)4-18-2-1-12-7(17)13-3-5(14)6(15)16/h5,14H,1-4H2,(H,15,16)(H2,12,13,17)
InChIKeyPHMXWSGOWQPLFY-UHFFFAOYSA-N
MW274.19 g/mol
LogP-0.69
Rot. Bonds7

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

2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (PubChem CID 66166963) has the molecular formula C8H13F3N2O5 and a molecular weight of 274.19 g/mol. Its IUPAC name is 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
PubChem CID66166963
Molecular FormulaC8H13F3N2O5
Molecular Weight274.19 g/mol
Exact Mass274.08
IUPAC Name2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
SMILESO=C(NCCOCC(F)(F)F)NCC(O)C(=O)O
InChIInChI=1S/C8H13F3N2O5/c9-8(10,11)4-18-2-1-12-7(17)13-3-5(14)6(15)16/h5,14H,1-4H2,(H,15,16)(H2,12,13,17)
InChIKeyPHMXWSGOWQPLFY-UHFFFAOYSA-N
XLogP-0.69
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 5-0.69
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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Related Compounds

3-(Carbamoylamino)-2-hydroxypropanoic acid
CID 54356605
4-(2,2,2-Trifluoroethylcarbamoyl)morpholine-2-carboxylic acid
CID 61736047
4-(3,3,3-Trifluoropropylcarbamoyl)morpholine-2-carboxylic acid
CID 63227863
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833185
4-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]morpholine-2-carboxylic acid
CID 63834247
2-Methyl-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834426
3-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoylamino]propanoic acid
CID 63834599
2-Hydroxy-3-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164903
2-Hydroxy-3-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 66164904
2-Hydroxy-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
CID 66165187
2-Hydroxy-3-(3,3,3-trifluoropropylcarbamoylamino)propanoic acid
CID 66166153
2-Hydroxy-3-[[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]propanoic acid
CID 66166588

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid (CID 66166963) is 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is O=C(NCCOCC(F)(F)F)NCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
The InChIKey is PHMXWSGOWQPLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O5/c9-8(10,11)4-18-2-1-12-7(17)13-3-5(14)6(15)16/h5,14H,1-4H2,(H,15,16)(H2,12,13,17).
What are the key properties of 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid?
2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid has a molecular weight of 274.19 g/mol, XLogP of -0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 66166963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).