(2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid

C5H8F3NO2 — CID 6992675

IUPAC(2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid
SMILESC[C@@H]([C@@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2-,3+/m0/s1
InChIKeyBAOLXXJPOPIBKA-STHAYSLISA-N
MW171.12 g/mol
LogP0.60
Rot. Bonds2

About (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid

(2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid (PubChem CID 6992675) has the molecular formula C5H8F3NO2 and a molecular weight of 171.12 g/mol. Its IUPAC name is (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid
PubChem CID6992675
Molecular FormulaC5H8F3NO2
Molecular Weight171.12 g/mol
Exact Mass171.05
IUPAC Name(2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid
SMILESC[C@@H]([C@@H](N)C(=O)O)C(F)(F)F
InChIInChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2-,3+/m0/s1
InChIKeyBAOLXXJPOPIBKA-STHAYSLISA-N
XLogP0.60
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.12
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

L-Valine
CID 6287
DL-valine
CID 1182
D-Valine
CID 71563
3-Fluoro-DL-valine
CID 338887
Carbon C 13/Nitrogen N 15-labeled Valine
CID 12164856
2-Amino-4,4,4-trifluorobutanoic acid
CID 353083
4,4,4,4',4',4'-Hexafluorovaline
CID 85954
(2S)-2-amino-4,4,4-trifluorobutanoic acid
CID 6993161
5,5,5-Trifluoroleucine
CID 259832
2-(Hydroxyamino)-3-methylbutanoic acid
CID 19902518
2-Amino-3-fluorobutanoic acid
CID 317835
N-Hydroxy-L-valine
CID 22859864

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid?
The IUPAC name of (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid (CID 6992675) is (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid?
The canonical SMILES for (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid is C[C@@H]([C@@H](N)C(=O)O)C(F)(F)F.
What is the InChIKey of (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid?
The InChIKey is BAOLXXJPOPIBKA-STHAYSLISA-N. The full InChI is InChI=1S/C5H8F3NO2/c1-2(5(6,7)8)3(9)4(10)11/h2-3H,9H2,1H3,(H,10,11)/t2-,3+/m0/s1.
What are the key properties of (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid?
(2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid has a molecular weight of 171.12 g/mol, XLogP of 0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-4,4,4-trifluoro-3-methylbutanoic acid is sourced from PubChem (CID 6992675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).