(2R)-2-[(2S)-2-Amino-4-methylpentanoyl]-2-methyloxirane trifluoroacetate

C11H18F3NO4CAS 247068-85-5285.26 g/mol

Open in Covalent MOL file
NH2OOOHOFFF
Alkyl halideCarboxylic acidEpoxideEtherKetonePrimary amine

Properties

Molecular formula
C11H18F3NO4
Molar mass
285.26 g/mol
Exact mass
285.1188 Da
logP
1.35Crippen estimate
Polar surface area
92.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
4
Stereocentres
S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

Search the SDS library

Identifiers

CAS number
247068-85-5
SMILES
CC(C)C[C@H](N)C(=O)[C@@]1(C)CO1.O=C(O)C(F)(F)F
InChIKey
OWGGQBZQMQMPBI-DKXTVVGFSA-N
InChI
InChI=1S/C9H17NO2.C2HF3O2/c1-6(2)4-7(10)8(11)9(3)5-12-9;3-2(4,5)1(6)7/h6-7H,4-5,10H2,1-3H3;(H,6,7)/t7-,9+;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names
  • 1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyl-2-oxiranyl]-, (2S)-, 2,2,2-trifluoroacetate (1:1)
  • 1-Pentanone, 2-amino-4-methyl-1-[(2R)-2-methyloxiranyl]-, (2S)-, trifluoroacetate

Work with (2R)-2-[(2S)-2-Amino-4-methylpentanoyl]-2-methyloxirane trifluoroacetate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Trifluoroacetic acid76-05-1Free acid Trifluoroacetic acid-d599-00-8Free acid, labelled Sodium trifluoroacetate2923-18-4Salt Silver trifluoroacetate2966-50-9Salt Mercuric trifluoroacetate13257-51-7Salt Lithium trifluoroacetate2923-17-3Salt N-Methylanilinium trifluoroacetate29885-95-8Salt Pyridinium trifluoroacetate464-05-1Salt Thallium(III) trifluoroacetate23586-53-0Salt Potassium trifluoroacetate2923-16-2Salt Copper(II) trifluoroacetate hydrate123333-88-0Salt LL-37 (human) trifluoroacetate salt597562-32-8Salt

Similar compounds

1,1-Dimethylethyl N-((1S)-3-methyl-1-(((2R)-2-methyl-2-oxiranyl)carbonyl)butyl)carbamate247068-82-245 % similar D-Leucine328-38-139 % similar Leucine328-39-239 % similar Leucine61-90-539 % similar H-D-Leu-otbu hcl13081-32-836 % similar L-Leucine tert-butyl ester hydrochloride2748-02-936 % similar Rhodium (II) Trifluoroacetate dimer31126-95-134 % similar Leucylglycine615-82-733 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook