[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

C18H24F3NO6 — CID 10716346

IUPAC[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)[C@H](C)[NH3+])c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H23NO4.C2HF3O2/c1-9-6-10(2)14(16(4,5)8-13(18)19)12(7-9)21-15(20)11(3)17;3-2(4,5)1(6)7/h6-7,11H,8,17H2,1-5H3,(H,18,19);(H,6,7)/t11-;/m0./s1
InChIKeyOMRHLHQXCLOPOF-MERQFXBCSA-N
MW407.39 g/mol
LogP0.89
Rot. Bonds5

About [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 10716346) has the molecular formula C18H24F3NO6 and a molecular weight of 407.39 g/mol. Its IUPAC name is [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
PubChem CID10716346
Molecular FormulaC18H24F3NO6
Molecular Weight407.39 g/mol
Exact Mass407.16
IUPAC Name[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate
SMILESCc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)[C@H](C)[NH3+])c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C16H23NO4.C2HF3O2/c1-9-6-10(2)14(16(4,5)8-13(18)19)12(7-9)21-15(20)11(3)17;3-2(4,5)1(6)7/h6-7,11H,8,17H2,1-5H3,(H,18,19);(H,6,7)/t11-;/m0./s1
InChIKeyOMRHLHQXCLOPOF-MERQFXBCSA-N
XLogP0.89
TPSA131.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate (CID 10716346) is [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is Cc1cc(C)c(C(C)(C)CC(=O)O)c(OC(=O)[C@H](C)[NH3+])c1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is OMRHLHQXCLOPOF-MERQFXBCSA-N. The full InChI is InChI=1S/C16H23NO4.C2HF3O2/c1-9-6-10(2)14(16(4,5)8-13(18)19)12(7-9)21-15(20)11(3)17;3-2(4,5)1(6)7/h6-7,11H,8,17H2,1-5H3,(H,18,19);(H,6,7)/t11-;/m0./s1.
What are the key properties of [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate?
[(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 407.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(1-carboxy-2-methylpropan-2-yl)-3,5-dimethylphenoxy]-1-oxopropan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10716346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).