(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid

C14H16F3NO4 — CID 51050189

IUPAC(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@]1(C(=O)[C@@H](N)Cc2ccccc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15NO2.C2HF3O2/c1-12(8-15-12)11(14)10(13)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,10H,7-8,13H2,1H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyRNWOEDOEGGNXLY-JGAZGGJJSA-N
MW319.28 g/mol
LogP1.55
Rot. Bonds4

About (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid

(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 51050189) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID51050189
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESC[C@@]1(C(=O)[C@@H](N)Cc2ccccc2)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H15NO2.C2HF3O2/c1-12(8-15-12)11(14)10(13)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,10H,7-8,13H2,1H3;(H,6,7)/t10-,12-;/m0./s1
InChIKeyRNWOEDOEGGNXLY-JGAZGGJJSA-N
XLogP1.55
TPSA92.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid (CID 51050189) is (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is C[C@@]1(C(=O)[C@@H](N)Cc2ccccc2)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is RNWOEDOEGGNXLY-JGAZGGJJSA-N. The full InChI is InChI=1S/C12H15NO2.C2HF3O2/c1-12(8-15-12)11(14)10(13)7-9-5-3-2-4-6-9;3-2(4,5)1(6)7/h2-6,10H,7-8,13H2,1H3;(H,6,7)/t10-,12-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid?
(2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 319.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2S)-2-methyloxiran-2-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51050189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).