2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate

C14H23BF7N3O4 — CID 11476209

IUPAC2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate
SMILESCC(C)C[C@H](N)C(=O)OCCn1cc[n+](C)c1.F[B-](F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N3O2.C2HF3O2.BF4/c1-10(2)8-11(13)12(16)17-7-6-15-5-4-14(3)9-15;3-2(4,5)1(6)7;2-1(3,4)5/h4-5,9-11H,6-8,13H2,1-3H3;(H,6,7);/q+1;;-1/t11-;;/m0../s1
InChIKeyNEOAJLXBJGZCHX-IDMXKUIJSA-N
MW441.15 g/mol
LogP2.16
Rot. Bonds6

About 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate

2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate (PubChem CID 11476209) has the molecular formula C14H23BF7N3O4 and a molecular weight of 441.15 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate
PubChem CID11476209
Molecular FormulaC14H23BF7N3O4
Molecular Weight441.15 g/mol
Exact Mass441.17
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate
SMILESCC(C)C[C@H](N)C(=O)OCCn1cc[n+](C)c1.F[B-](F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22N3O2.C2HF3O2.BF4/c1-10(2)8-11(13)12(16)17-7-6-15-5-4-14(3)9-15;3-2(4,5)1(6)7;2-1(3,4)5/h4-5,9-11H,6-8,13H2,1-3H3;(H,6,7);/q+1;;-1/t11-;;/m0../s1
InChIKeyNEOAJLXBJGZCHX-IDMXKUIJSA-N
XLogP2.16
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.15
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate (CID 11476209) is 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate is CC(C)C[C@H](N)C(=O)OCCn1cc[n+](C)c1.F[B-](F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate?
The InChIKey is NEOAJLXBJGZCHX-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H22N3O2.C2HF3O2.BF4/c1-10(2)8-11(13)12(16)17-7-6-15-5-4-14(3)9-15;3-2(4,5)1(6)7;2-1(3,4)5/h4-5,9-11H,6-8,13H2,1-3H3;(H,6,7);/q+1;;-1/t11-;;/m0../s1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate?
2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate has a molecular weight of 441.15 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-amino-4-methylpentanoate;2,2,2-trifluoroacetic acid;tetrafluoroborate is sourced from PubChem (CID 11476209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).