2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid

C9H14F3NO6S — CID 107768132

IUPAC2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO6S/c1-6(14)13-7(8(15)16)4-20(17,18)3-2-19-5-9(10,11)12/h7H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFYZRAYFOBZAVKX-UHFFFAOYSA-N
MW321.27 g/mol
LogP-0.43
Rot. Bonds8

About 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid

2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid (PubChem CID 107768132) has the molecular formula C9H14F3NO6S and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid
PubChem CID107768132
Molecular FormulaC9H14F3NO6S
Molecular Weight321.27 g/mol
Exact Mass321.05
IUPAC Name2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)CCOCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO6S/c1-6(14)13-7(8(15)16)4-20(17,18)3-2-19-5-9(10,11)12/h7H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyFYZRAYFOBZAVKX-UHFFFAOYSA-N
XLogP-0.43
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]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

Related Compounds

(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
CID 107774950
(2R)-2-acetamido-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]sulfonylpropanoic acid
CID 107775123
2-acetamido-3-[3-(2,2,2-trifluoroethoxy)propylsulfinyl]propanoic acid
CID 107768805
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
(2S)-3-hydroxy-2-[3-(2,2,2-trifluoroethoxy)propanoylamino]propanoic acid
CID 61152760
2-acetamido-3-[2-(methylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768273
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 107768180
2-(ethylamino)-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 63039882
sodium;(2S)-2-acetamido-3-sulfopropanoic acid;hydride
CID 173222735
1-[3-(2,2,2-trifluoroethoxy)propylsulfonyl]propan-2-amine
CID 81188523
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid (CID 107768132) is 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid is CC(=O)NC(CS(=O)(=O)CCOCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid?
The InChIKey is FYZRAYFOBZAVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO6S/c1-6(14)13-7(8(15)16)4-20(17,18)3-2-19-5-9(10,11)12/h7H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid?
2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid has a molecular weight of 321.27 g/mol, XLogP of -0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 107768132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).