3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid

C22H25NO4 — CID 70952824

About 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid

3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid (PubChem CID 70952824) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
• PubChem CID: 70952824
• Molecular Formula: C22H25NO4
• Molecular Weight: 367.45 g/mol
• Exact Mass: 367.18
• IUPAC Name: 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid
• SMILES: Cc1ccc([C@H](C)N2CC[C@](CCC(=O)O)(c3ccccc3)OC2=O)cc1
• InChI: InChI=1S/C22H25NO4/c1-16-8-10-18(11-9-16)17(2)23-15-14-22(27-21(23)26,13-12-20(24)25)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3,(H,24,25)/t17-,22+/m0/s1
• InChIKey: XJRAVNDZWCBRLQ-HTAPYJJXSA-N
• XLogP: 4.66
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.45
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?

The IUPAC name of 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid (CID 70952824) is 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid.

What is the SMILES notation for 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?

The canonical SMILES for 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid is Cc1ccc([C@H](C)N2CC[C@](CCC(=O)O)(c3ccccc3)OC2=O)cc1.

What is the InChIKey of 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?

The InChIKey is XJRAVNDZWCBRLQ-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16-8-10-18(11-9-16)17(2)23-15-14-22(27-21(23)26,13-12-20(24)25)19-6-4-3-5-7-19/h3-11,17H,12-15H2,1-2H3,(H,24,25)/t17-,22+/m0/s1.

What are the key properties of 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid?

3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-3-[(1S)-1-(4-methylphenyl)ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propanoic acid is sourced from PubChem (CID 70952824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).