(2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid

C24H27F3N2O6 — CID 131737036

About (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 131737036) has the molecular formula C24H27F3N2O6 and a molecular weight of 496.48 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 131737036
• Molecular Formula: C24H27F3N2O6
• Molecular Weight: 496.48 g/mol
• Exact Mass: 496.18
• IUPAC Name: (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26N2O4.C2HF3O2/c1-22(14-28-22)20(25)19(13-15-6-4-3-5-7-15)24-21(26)18(23)12-16-8-10-17(27-2)11-9-16;3-2(4,5)1(6)7/h3-11,18-19H,12-14,23H2,1-2H3,(H,24,26);(H,6,7)/t18-,19-,22+;/m0./s1
• InChIKey: SOUFQXDXECALFB-CEUWVHIRSA-N
• XLogP: 2.28
• TPSA: 131.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.48
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid (CID 131737036) is (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid is COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is SOUFQXDXECALFB-CEUWVHIRSA-N. The full InChI is InChI=1S/C22H26N2O4.C2HF3O2/c1-22(14-28-22)20(25)19(13-15-6-4-3-5-7-15)24-21(26)18(23)12-16-8-10-17(27-2)11-9-16;3-2(4,5)1(6)7/h3-11,18-19H,12-14,23H2,1-2H3,(H,24,26);(H,6,7)/t18-,19-,22+;/m0./s1.

What are the key properties of (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid?

(2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.48 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-(4-methoxyphenyl)-N-[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131737036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).