(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid

C6H12F3NO5S — CID 87148153

IUPAC(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)[C@H](N)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.CHF3O3S/c1-3(2)4(6)5(7)8;2-1(3,4)8(5,6)7/h3-4H,6H2,1-2H3,(H,7,8);(H,5,6,7)/t4-;/m0./s1
InChIKeyOJRHDOMFXRMZMY-WCCKRBBISA-N
MW267.23 g/mol
LogP0.45
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid

(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid (PubChem CID 87148153) has the molecular formula C6H12F3NO5S and a molecular weight of 267.23 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
PubChem CID87148153
Molecular FormulaC6H12F3NO5S
Molecular Weight267.23 g/mol
Exact Mass267.04
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid
SMILESCC(C)[C@H](N)C(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H11NO2.CHF3O3S/c1-3(2)4(6)5(7)8;2-1(3,4)8(5,6)7/h3-4H,6H2,1-2H3,(H,7,8);(H,5,6,7)/t4-;/m0./s1
InChIKeyOJRHDOMFXRMZMY-WCCKRBBISA-N
XLogP0.45
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methanesulfonamido-3-methylbutanoic acid
CID 10921435
N-trifluoromethanesulfonyl leucine
CID 61156557
(S)-Methyl 3-methyl-2-(trifluoromethylsulfonamido)butanoate
CID 72183441
3-Dimethylcysteic acid
CID 12314046
4-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 5247422
2-Amino-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 19011497
3-Methyl-2-(trifluoromethylsulfonylamino)butanoic acid
CID 22359370
3-Methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 43361323
((Trifluoromethyl)sulfonyl)-L-valine
CID 54356532
N-(Trifluoromethylsulfonyl)-L-isoleucine
CID 61136297
(2S)-3-methyl-2-(trifluoromethylsulfonylamino)pentanoic acid
CID 61173473
(2S)-2-(trifluoromethylsulfonylamino)butanoic acid
CID 81671204

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid (CID 87148153) is (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid is CC(C)[C@H](N)C(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid?
The InChIKey is OJRHDOMFXRMZMY-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO2.CHF3O3S/c1-3(2)4(6)5(7)8;2-1(3,4)8(5,6)7/h3-4H,6H2,1-2H3,(H,7,8);(H,5,6,7)/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid?
(2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid has a molecular weight of 267.23 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 87148153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).