[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate

C8H14F3NO2 — CID 87235153

IUPAC[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
SMILESCC[C@](C)(OC(=O)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C8H14F3NO2/c1-4-7(3,5(2)12)14-6(13)8(9,10)11/h5H,4,12H2,1-3H3/t5-,7-/m0/s1
InChIKeyWKBLDLKXPHHQFQ-FSPLSTOPSA-N
MW213.20 g/mol
LogP1.61
Rot. Bonds3

About [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate

[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 87235153) has the molecular formula C8H14F3NO2 and a molecular weight of 213.20 g/mol. Its IUPAC name is [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
PubChem CID87235153
Molecular FormulaC8H14F3NO2
Molecular Weight213.20 g/mol
Exact Mass213.10
IUPAC Name[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
SMILESCC[C@](C)(OC(=O)C(F)(F)F)[C@H](C)N
InChIInChI=1S/C8H14F3NO2/c1-4-7(3,5(2)12)14-6(13)8(9,10)11/h5H,4,12H2,1-3H3/t5-,7-/m0/s1
InChIKeyWKBLDLKXPHHQFQ-FSPLSTOPSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;tert-butyl 2,2,2-trifluoroacetate
CID 175353458
3-methoxy-3-methylpentan-2-amine
CID 116757359
[2-methyl-4-[2-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentan-2-yl]oxypentan-2-yl] 2,2,2-trifluoroacetate
CID 139436782
3-amino-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 151789983
3,4-dimethylhexan-3-yl 2-ethyl-2,3,3-trimethylbutanoate
CID 123699333
2-aminobutan-2-yl (2S)-2-amino-3-methylbutanoate
CID 139681730
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
CID 91694798
diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
(1-amino-2,2-dimethylpropyl) 2,2,2-trifluoroacetate
CID 87865006
(2-amino-4,4-difluoro-3-methylbutanoyl) (2R,3R)-2-amino-3-fluoro-3-methylpentanoate
CID 135320990

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate (CID 87235153) is [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate is CC[C@](C)(OC(=O)C(F)(F)F)[C@H](C)N.
What is the InChIKey of [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is WKBLDLKXPHHQFQ-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H14F3NO2/c1-4-7(3,5(2)12)14-6(13)8(9,10)11/h5H,4,12H2,1-3H3/t5-,7-/m0/s1.
What are the key properties of [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate?
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 213.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87235153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).