(2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid

C9H17F3N2O3 — CID 18341348

IUPAC(2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H](N)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O.C2HF3O2/c1-7(2,3)5(8)6(10)9-4;3-2(4,5)1(6)7/h5H,8H2,1-4H3,(H,9,10);(H,6,7)/t5-;/m1./s1
InChIKeyJWSMIOKCKCLHML-NUBCRITNSA-N
MW258.24 g/mol
LogP0.74
Rot. Bonds1

About (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid (PubChem CID 18341348) has the molecular formula C9H17F3N2O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid
PubChem CID18341348
Molecular FormulaC9H17F3N2O3
Molecular Weight258.24 g/mol
Exact Mass258.12
IUPAC Name(2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@@H](N)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H16N2O.C2HF3O2/c1-7(2,3)5(8)6(10)9-4;3-2(4,5)1(6)7/h5H,8H2,1-4H3,(H,9,10);(H,6,7)/t5-;/m1./s1
InChIKeyJWSMIOKCKCLHML-NUBCRITNSA-N
XLogP0.74
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid (CID 18341348) is (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@@H](N)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JWSMIOKCKCLHML-NUBCRITNSA-N. The full InChI is InChI=1S/C7H16N2O.C2HF3O2/c1-7(2,3)5(8)6(10)9-4;3-2(4,5)1(6)7/h5H,8H2,1-4H3,(H,9,10);(H,6,7)/t5-;/m1./s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid has a molecular weight of 258.24 g/mol, XLogP of 0.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3,3-trimethylbutanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 18341348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).