(2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid

C17H32F3NO5Si — CID 11640276

IUPAC(2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)[C@]1(CO[Si](C)(C)C(C)(C)C)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H31NO3Si.C2HF3O2/c1-11(2)8-12(16)13(17)15(9-18-15)10-19-20(6,7)14(3,4)5;3-2(4,5)1(6)7/h11-12H,8-10,16H2,1-7H3;(H,6,7)/t12-,15+;/m0./s1
InChIKeyJRDOSTNQMYAMHW-SBKWZQTDSA-N
MW415.53 g/mol
LogP3.35
Rot. Bonds7

About (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 11640276) has the molecular formula C17H32F3NO5Si and a molecular weight of 415.53 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid
PubChem CID11640276
Molecular FormulaC17H32F3NO5Si
Molecular Weight415.53 g/mol
Exact Mass415.20
IUPAC Name(2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C[C@H](N)C(=O)[C@]1(CO[Si](C)(C)C(C)(C)C)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H31NO3Si.C2HF3O2/c1-11(2)8-12(16)13(17)15(9-18-15)10-19-20(6,7)14(3,4)5;3-2(4,5)1(6)7/h11-12H,8-10,16H2,1-7H3;(H,6,7)/t12-,15+;/m0./s1
InChIKeyJRDOSTNQMYAMHW-SBKWZQTDSA-N
XLogP3.35
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid (CID 11640276) is (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid is CC(C)C[C@H](N)C(=O)[C@]1(CO[Si](C)(C)C(C)(C)C)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is JRDOSTNQMYAMHW-SBKWZQTDSA-N. The full InChI is InChI=1S/C15H31NO3Si.C2HF3O2/c1-11(2)8-12(16)13(17)15(9-18-15)10-19-20(6,7)14(3,4)5;3-2(4,5)1(6)7/h11-12H,8-10,16H2,1-7H3;(H,6,7)/t12-,15+;/m0./s1.
What are the key properties of (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 415.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-methylpentan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11640276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).