trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate

C7H12F3NO4S — CID 91014038

IUPACtrifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-4(2)3-5(11)6(12)15-16(13,14)7(8,9)10/h4-5H,3,11H2,1-2H3/t5-/m0/s1
InChIKeyZWUBPLLPMAMBJE-YFKPBYRVSA-N
MW263.24 g/mol
LogP0.75
Rot. Bonds4

About trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate

trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate (PubChem CID 91014038) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate
PubChem CID91014038
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Nametrifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate
SMILESCC(C)C[C@H](N)C(=O)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-4(2)3-5(11)6(12)15-16(13,14)7(8,9)10/h4-5H,3,11H2,1-2H3/t5-/m0/s1
InChIKeyZWUBPLLPMAMBJE-YFKPBYRVSA-N
XLogP0.75
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate?
The IUPAC name of trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate (CID 91014038) is trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate.
What is the SMILES notation for trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate?
The canonical SMILES for trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate?
The InChIKey is ZWUBPLLPMAMBJE-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-4(2)3-5(11)6(12)15-16(13,14)7(8,9)10/h4-5H,3,11H2,1-2H3/t5-/m0/s1.
What are the key properties of trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate?
trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 263.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 91014038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).