(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium

C23H47F3NO4PS — CID 126744509

IUPAC(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium
SMILESCC(C)C[C@H](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;/p-1/t;5-/m.0/s1
InChIKeyHHZAJYUGQMVJAO-ZSCHJXSPSA-M
MW521.67 g/mol
LogP5.79
Rot. Bonds17

About (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium

(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium (PubChem CID 126744509) has the molecular formula C23H47F3NO4PS and a molecular weight of 521.67 g/mol. Its IUPAC name is (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium.

Molecular Properties

Compound Name(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium
PubChem CID126744509
Molecular FormulaC23H47F3NO4PS
Molecular Weight521.67 g/mol
Exact Mass521.29
IUPAC Name(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium
SMILESCC(C)C[C@H](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;/p-1/t;5-/m.0/s1
InChIKeyHHZAJYUGQMVJAO-ZSCHJXSPSA-M
XLogP5.79
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium?
The IUPAC name of (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium (CID 126744509) is (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium.
What is the SMILES notation for (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium?
The canonical SMILES for (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium is CC(C)C[C@H](NS(=O)(=O)C(F)(F)F)C(=O)[O-].CCCC[P+](CCCC)(CCCC)CCCC.
What is the InChIKey of (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium?
The InChIKey is HHZAJYUGQMVJAO-ZSCHJXSPSA-M. 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;/p-1/t;5-/m.0/s1.
What are the key properties of (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium?
(2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium has a molecular weight of 521.67 g/mol, XLogP of 5.79, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-(trifluoromethylsulfonylamino)pentanoate;tetrabutylphosphanium is sourced from PubChem (CID 126744509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).