[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate

C11H16F3NO4 — CID 140682188

IUPAC[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)C[C@](N)(OC(=O)C(F)(F)F)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C11H16F3NO4/c1-6(2)4-10(15,7(16)9(3)5-18-9)19-8(17)11(12,13)14/h6H,4-5,15H2,1-3H3/t9-,10+/m1/s1
InChIKeyQIQBEKKFESWLAT-ZJUUUORDSA-N
MW283.25 g/mol
LogP1.15
Rot. Bonds5

About [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate

[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 140682188) has the molecular formula C11H16F3NO4 and a molecular weight of 283.25 g/mol. Its IUPAC name is [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate
PubChem CID140682188
Molecular FormulaC11H16F3NO4
Molecular Weight283.25 g/mol
Exact Mass283.10
IUPAC Name[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate
SMILESCC(C)C[C@](N)(OC(=O)C(F)(F)F)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C11H16F3NO4/c1-6(2)4-10(15,7(16)9(3)5-18-9)19-8(17)11(12,13)14/h6H,4-5,15H2,1-3H3/t9-,10+/m1/s1
InChIKeyQIQBEKKFESWLAT-ZJUUUORDSA-N
XLogP1.15
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-amino-2-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
CID 134231758
[2-amino-4-methyl-5-[(2R)-2-methyloxiran-2-yl]-5-oxopentyl] 2,2,2-trifluoroacetate
CID 134231746
(2-methyloxiran-2-yl)methyl 2,2,2-trifluoroacetate
CID 14324753
(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 51050189
methyl 2-amino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868075
(2R)-2-(aminomethyl)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]pentan-1-one
CID 76844706
(2S)-2-amino-4-methyl-1-(2-methyloxiran-2-yl)pentan-1-one;ethane;prop-1-ene
CID 144562151
2-amino-3-methyl-1-[(2R)-2-methyloxiran-2-yl]butan-1-one
CID 87415294
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
tert-butyl 2,5-diamino-4,4-difluoro-2-(2-methylpropyl)-3-oxopentanoate
CID 57285169
[(2S,3S)-2-amino-3-methylpentan-3-yl] 2,2,2-trifluoroacetate
CID 87235153
sulfo 2,2-diamino-4-methylpentaneperoxoate
CID 142775652

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate (CID 140682188) is [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate is CC(C)C[C@](N)(OC(=O)C(F)(F)F)C(=O)[C@@]1(C)CO1.
What is the InChIKey of [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is QIQBEKKFESWLAT-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16F3NO4/c1-6(2)4-10(15,7(16)9(3)5-18-9)19-8(17)11(12,13)14/h6H,4-5,15H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate?
[(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 283.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140682188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).