2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C7H12F3NO4 — CID 19011497

IUPAC2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.C2HF3O2/c1-3(2)4(6)5(7)8;3-2(4,5)1(6)7/h3-4H,6H2,1-2H3,(H,7,8);(H,6,7)
InChIKeyUPKSSKPICOUUTO-UHFFFAOYSA-N
MW231.17 g/mol
LogP0.69
Rot. Bonds2

About 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19011497) has the molecular formula C7H12F3NO4 and a molecular weight of 231.17 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID19011497
Molecular FormulaC7H12F3NO4
Molecular Weight231.17 g/mol
Exact Mass231.07
IUPAC Name2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(N)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.C2HF3O2/c1-3(2)4(6)5(7)8;3-2(4,5)1(6)7/h3-4H,6H2,1-2H3,(H,7,8);(H,6,7)
InChIKeyUPKSSKPICOUUTO-UHFFFAOYSA-N
XLogP0.69
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 19011497) is 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)C(N)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UPKSSKPICOUUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C2HF3O2/c1-3(2)4(6)5(7)8;3-2(4,5)1(6)7/h3-4H,6H2,1-2H3,(H,7,8);(H,6,7).
What are the key properties of 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 231.17 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19011497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).