benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid

C23H23F3N2O7 — CID 16723233

About benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid

benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 16723233) has the molecular formula C23H23F3N2O7 and a molecular weight of 496.44 g/mol. Its IUPAC name is benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 16723233
• Molecular Formula: C23H23F3N2O7
• Molecular Weight: 496.44 g/mol
• Exact Mass: 496.15
• IUPAC Name: benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1OC(=O)N(C(=O)C[C@H](N)c2ccccc2)[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H22N2O5.C2HF3O2/c1-14-19(20(25)27-13-15-8-4-2-5-9-15)23(21(26)28-14)18(24)12-17(22)16-10-6-3-7-11-16;3-2(4,5)1(6)7/h2-11,14,17,19H,12-13,22H2,1H3;(H,6,7)/t14-,17-,19+;/m0./s1
• InChIKey: FHLUIHCJVMHZEU-ZFHOEJTESA-N
• XLogP: 3.19
• TPSA: 136.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid (CID 16723233) is benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid is C[C@@H]1OC(=O)N(C(=O)C[C@H](N)c2ccccc2)[C@H]1C(=O)OCc1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is FHLUIHCJVMHZEU-ZFHOEJTESA-N. The full InChI is InChI=1S/C21H22N2O5.C2HF3O2/c1-14-19(20(25)27-13-15-8-4-2-5-9-15)23(21(26)28-14)18(24)12-17(22)16-10-6-3-7-11-16;3-2(4,5)1(6)7/h2-11,14,17,19H,12-13,22H2,1H3;(H,6,7)/t14-,17-,19+;/m0./s1.

What are the key properties of benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid?

benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 496.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R,5S)-3-[(3S)-3-amino-3-phenylpropanoyl]-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16723233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).