methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid

C9H16F3NO5 — CID 175987432

IUPACmethyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(=O)OC)C(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3.C2HF3O2/c1-7(2,10)5(8-3)6(9)11-4;3-2(4,5)1(6)7/h5,8,10H,1-4H3;(H,6,7)/t5-;/m1./s1
InChIKeyCALKWGNJJCELQB-NUBCRITNSA-N
MW275.22 g/mol
LogP0.15
Rot. Bonds3

About methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid

methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid (PubChem CID 175987432) has the molecular formula C9H16F3NO5 and a molecular weight of 275.22 g/mol. Its IUPAC name is methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid
PubChem CID175987432
Molecular FormulaC9H16F3NO5
Molecular Weight275.22 g/mol
Exact Mass275.10
IUPAC Namemethyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(=O)OC)C(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C7H15NO3.C2HF3O2/c1-7(2,10)5(8-3)6(9)11-4;3-2(4,5)1(6)7/h5,8,10H,1-4H3;(H,6,7)/t5-;/m1./s1
InChIKeyCALKWGNJJCELQB-NUBCRITNSA-N
XLogP0.15
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid (CID 175987432) is methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid is CN[C@H](C(=O)OC)C(C)(C)O.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid?
The InChIKey is CALKWGNJJCELQB-NUBCRITNSA-N. The full InChI is InChI=1S/C7H15NO3.C2HF3O2/c1-7(2,10)5(8-3)6(9)11-4;3-2(4,5)1(6)7/h5,8,10H,1-4H3;(H,6,7)/t5-;/m1./s1.
What are the key properties of methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid?
methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid has a molecular weight of 275.22 g/mol, XLogP of 0.15, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-hydroxy-3-methyl-2-(methylamino)butanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175987432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).