(2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)

C9H13F6NO6 — CID 18640757

IUPAC(2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.2C2HF3O2/c1-3(2)4(6)5(7)8;2*3-2(4,5)1(6)7/h3-4H,6H2,1-2H3,(H,7,8);2*(H,6,7)/t4-;;/m0../s1
InChIKeyLOLHVNZGENXWPG-FHNDMYTFSA-N
MW345.19 g/mol
LogP1.32
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 18640757) has the molecular formula C9H13F6NO6 and a molecular weight of 345.19 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID18640757
Molecular FormulaC9H13F6NO6
Molecular Weight345.19 g/mol
Exact Mass345.06
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)[C@H](N)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.2C2HF3O2/c1-3(2)4(6)5(7)8;2*3-2(4,5)1(6)7/h3-4H,6H2,1-2H3,(H,7,8);2*(H,6,7)/t4-;;/m0../s1
InChIKeyLOLHVNZGENXWPG-FHNDMYTFSA-N
XLogP1.32
TPSA137.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 18640757) is (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)[C@H](N)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LOLHVNZGENXWPG-FHNDMYTFSA-N. The full InChI is InChI=1S/C5H11NO2.2C2HF3O2/c1-3(2)4(6)5(7)8;2*3-2(4,5)1(6)7/h3-4H,6H2,1-2H3,(H,7,8);2*(H,6,7)/t4-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 345.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 18640757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).