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

C8H15F3N2O3 — CID 89156004

IUPAC(2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(N)=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N2O.C2HF3O2/c1-4(2)5(8-3)6(7)9;3-2(4,5)1(6)7/h4-5,8H,1-3H3,(H2,7,9);(H,6,7)/t5-;/m0./s1
InChIKeyNZABVXFOZKQMOQ-JEDNCBNOSA-N
MW244.21 g/mol
LogP0.35
Rot. Bonds3

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

(2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid (PubChem CID 89156004) has the molecular formula C8H15F3N2O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
PubChem CID89156004
Molecular FormulaC8H15F3N2O3
Molecular Weight244.21 g/mol
Exact Mass244.10
IUPAC Name(2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid
SMILESCN[C@H](C(N)=O)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C6H14N2O.C2HF3O2/c1-4(2)5(8-3)6(7)9;3-2(4,5)1(6)7/h4-5,8H,1-3H3,(H2,7,9);(H,6,7)/t5-;/m0./s1
InChIKeyNZABVXFOZKQMOQ-JEDNCBNOSA-N
XLogP0.35
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid (CID 89156004) is (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid is CN[C@H](C(N)=O)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NZABVXFOZKQMOQ-JEDNCBNOSA-N. The full InChI is InChI=1S/C6H14N2O.C2HF3O2/c1-4(2)5(8-3)6(7)9;3-2(4,5)1(6)7/h4-5,8H,1-3H3,(H2,7,9);(H,6,7)/t5-;/m0./s1.
What are the key properties of (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid?
(2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 244.21 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(methylamino)butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89156004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).