4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium

C23H48F3NO4PS+ — CID 175516167

IUPAC4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium
SMILESCC(C)CC(NS(=O)(=O)C(F)(F)F)C(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C7H12F3NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h5-16H2,1-4H3;4-5,11H,3H2,1-2H3,(H,12,13)/q+1;
InChIKeyHHZAJYUGQMVJAO-UHFFFAOYSA-N
MW522.68 g/mol
LogP7.13
Rot. Bonds17

About 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium

4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium (PubChem CID 175516167) has the molecular formula C23H48F3NO4PS+ and a molecular weight of 522.68 g/mol. Its IUPAC name is 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium.

Molecular Properties

Compound Name4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium
PubChem CID175516167
Molecular FormulaC23H48F3NO4PS+
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium
SMILESCC(C)CC(NS(=O)(=O)C(F)(F)F)C(=O)O.CCCC[P+](CCCC)(CCCC)CCCC
InChIInChI=1S/C16H36P.C7H12F3NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h5-16H2,1-4H3;4-5,11H,3H2,1-2H3,(H,12,13)/q+1;
InChIKeyHHZAJYUGQMVJAO-UHFFFAOYSA-N
XLogP7.13
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-trifluoromethanesulfonyl leucine
CID 61156557
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 5247422
(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium
CID 126744509
(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium
CID 126744510
(tetrabutyl-lambda5-phosphanyl) (2S,3S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 140100310
(tetrabutyl-lambda5-phosphanyl) (2R)-3-methyl-2-(trifluoromethylsulfonylamino)butanoate
CID 140100311
(tetrabutyl-lambda5-phosphanyl) (2R)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 140100314
[tributyl(octyl)-lambda5-phosphanyl] (2R)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate
CID 140100315
(2R)-2-amino-4-methylpentanoic acid;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 175943658
4-Methyl-2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)pentanoic acid
CID 10525761
(2R)-2-(difluoromethylsulfonylamino)-4-methylpentanoic acid
CID 28606706
(2S)-2-(difluoromethylsulfonylamino)-4-methylpentanoic acid
CID 28606710

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium?
The IUPAC name of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium (CID 175516167) is 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium.
What is the SMILES notation for 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium?
The canonical SMILES for 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium is CC(C)CC(NS(=O)(=O)C(F)(F)F)C(=O)O.CCCC[P+](CCCC)(CCCC)CCCC.
What is the InChIKey of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium?
The InChIKey is HHZAJYUGQMVJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C7H12F3NO4S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-4(2)3-5(6(12)13)11-16(14,15)7(8,9)10/h5-16H2,1-4H3;4-5,11H,3H2,1-2H3,(H,12,13)/q+1;.
What are the key properties of 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium?
4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium has a molecular weight of 522.68 g/mol, XLogP of 7.13, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid;tetrabutylphosphanium is sourced from PubChem (CID 175516167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).