(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate

C11H20F3NO4 — CID 175353458

IUPAC(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)F.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C6H9F3O2.C5H11NO2/c1-5(2,3)11-4(10)6(7,8)9;1-3(2)4(6)5(7)8/h1-3H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyVIFMDBCEHKXHAK-VWMHFEHESA-N
MW287.28 g/mol
LogP1.94
Rot. Bonds2

About (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate

(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate (PubChem CID 175353458) has the molecular formula C11H20F3NO4 and a molecular weight of 287.28 g/mol. Its IUPAC name is (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
PubChem CID175353458
Molecular FormulaC11H20F3NO4
Molecular Weight287.28 g/mol
Exact Mass287.13
IUPAC Name(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C(F)(F)F.CC(C)[C@H](N)C(=O)O
InChIInChI=1S/C6H9F3O2.C5H11NO2/c1-5(2,3)11-4(10)6(7,8)9;1-3(2)4(6)5(7)8/h1-3H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1
InChIKeyVIFMDBCEHKXHAK-VWMHFEHESA-N
XLogP1.94
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
silver 2-amino-3-methylbutanoic acid
CID 19021116
(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 170905684
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
CID 87235153
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
2-amino-3-methylbutanoic acid;butanedioic acid
CID 87123130

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate?
The IUPAC name of (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate (CID 175353458) is (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate?
The canonical SMILES for (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate is CC(C)(C)OC(=O)C(F)(F)F.CC(C)[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate?
The InChIKey is VIFMDBCEHKXHAK-VWMHFEHESA-N. The full InChI is InChI=1S/C6H9F3O2.C5H11NO2/c1-5(2,3)11-4(10)6(7,8)9;1-3(2)4(6)5(7)8/h1-3H3;3-4H,6H2,1-2H3,(H,7,8)/t;4-/m.0/s1.
What are the key properties of (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate?
(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate has a molecular weight of 287.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175353458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).