2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

C9H14F3NO5 — CID 107832677

IUPAC2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESO=C(CCOCC(F)(F)F)NCCC(O)C(=O)O
InChIInChI=1S/C9H14F3NO5/c10-9(11,12)5-18-4-2-7(15)13-3-1-6(14)8(16)17/h6,14H,1-5H2,(H,13,15)(H,16,17)
InChIKeyQZXCTSPELLSPMK-UHFFFAOYSA-N
MW273.21 g/mol
LogP-0.09
Rot. Bonds8

About 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid

2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (PubChem CID 107832677) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
PubChem CID107832677
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Name2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
SMILESO=C(CCOCC(F)(F)F)NCCC(O)C(=O)O
InChIInChI=1S/C9H14F3NO5/c10-9(11,12)5-18-4-2-7(15)13-3-1-6(14)8(16)17/h6,14H,1-5H2,(H,13,15)(H,16,17)
InChIKeyQZXCTSPELLSPMK-UHFFFAOYSA-N
XLogP-0.09
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid
CID 43354992
2-hydroxy-3-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanamide
CID 107362626
N-(3-bromopropyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208692
3-methyl-2-[[3-(2,2,2-trifluoroethoxy)propanoylamino]methyl]butanoic acid
CID 65215233
N-(4-iodobutyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106846214
N-(5-amino-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 106152917
4,4-dimethyl-6-[3-(2,2,2-trifluoroethoxy)propanoylamino]hexanoic acid
CID 65284068
N-[2-(2-methoxyethylamino)ethyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 113344912
3-amino-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 63828602
(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
CID 61152760
N-(2-bromo-4,4-dimethylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 107156756
N-(2-hydroxy-4-methylpentyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103770915

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid (CID 107832677) is 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is O=C(CCOCC(F)(F)F)NCCC(O)C(=O)O.
What is the InChIKey of 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
The InChIKey is QZXCTSPELLSPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO5/c10-9(11,12)5-18-4-2-7(15)13-3-1-6(14)8(16)17/h6,14H,1-5H2,(H,13,15)(H,16,17).
What are the key properties of 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid?
2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid has a molecular weight of 273.21 g/mol, XLogP of -0.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoic acid is sourced from PubChem (CID 107832677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).