4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid

C8H12Cl3NO5S — CID 108731643

IUPAC4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H12Cl3NO5S/c1-2-18(16,17)4-3-5(6(13)14)12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyRAMYACGUYOXXQZ-UHFFFAOYSA-N
MW340.61 g/mol
LogP0.75
Rot. Bonds6

About 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid

4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid (PubChem CID 108731643) has the molecular formula C8H12Cl3NO5S and a molecular weight of 340.61 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid
PubChem CID108731643
Molecular FormulaC8H12Cl3NO5S
Molecular Weight340.61 g/mol
Exact Mass338.95
IUPAC Name4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H12Cl3NO5S/c1-2-18(16,17)4-3-5(6(13)14)12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14)
InChIKeyRAMYACGUYOXXQZ-UHFFFAOYSA-N
XLogP0.75
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.61
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethylpropanoylamino)-4-ethylsulfonylbutanoic acid
CID 108731672
(2S)-2-[(2-methyl-2-methylsulfonylpropanoyl)amino]pentanoic acid
CID 107564506
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
CID 3548401
2-(cyclohexanecarbonylamino)-4-ethylsulfonylbutanoic acid
CID 108755127
2-(2-propylsulfonylethylcarbamoylamino)pentanoic acid
CID 106722812
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2S)-2-acetamido-4-sulfobutanoic acid
CID 154303467
2-[(2-amino-2-methylbutanoyl)amino]pentanoic acid
CID 79805263
2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755160

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid (CID 108731643) is 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid is CCS(=O)(=O)CCC(NC(=O)C(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid?
The InChIKey is RAMYACGUYOXXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3NO5S/c1-2-18(16,17)4-3-5(6(13)14)12-7(15)8(9,10)11/h5H,2-4H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid?
4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid has a molecular weight of 340.61 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid is sourced from PubChem (CID 108731643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).