3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid

C26H32FNO5S — CID 139528762

About 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid (PubChem CID 139528762) has the molecular formula C26H32FNO5S and a molecular weight of 489.61 g/mol. Its IUPAC name is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid
• PubChem CID: 139528762
• Molecular Formula: C26H32FNO5S
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.20
• IUPAC Name: 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid
• SMILES: C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C2(CCC(=O)O)CCOCC2)cc1F
• InChI: InChI=1S/C26H32FNO5S/c1-18-23(34(31,32)24(17-28-18)19-5-3-2-4-6-19)15-20-7-8-21(16-22(20)27)26(10-9-25(29)30)11-13-33-14-12-26/h2-8,16,18,23-24,28H,9-15,17H2,1H3,(H,29,30)/t18-,23?,24-/m0/s1
• InChIKey: AMAMQHNOQLEYHC-WOPGWRJJSA-N
• XLogP: 3.80
• TPSA: 92.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid?

The IUPAC name of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid (CID 139528762) is 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid.

What is the SMILES notation for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid?

The canonical SMILES for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid is C[C@@H]1NC[C@@H](c2ccccc2)S(=O)(=O)C1Cc1ccc(C2(CCC(=O)O)CCOCC2)cc1F.

What is the InChIKey of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid?

The InChIKey is AMAMQHNOQLEYHC-WOPGWRJJSA-N. The full InChI is InChI=1S/C26H32FNO5S/c1-18-23(34(31,32)24(17-28-18)19-5-3-2-4-6-19)15-20-7-8-21(16-22(20)27)26(10-9-25(29)30)11-13-33-14-12-26/h2-8,16,18,23-24,28H,9-15,17H2,1H3,(H,29,30)/t18-,23?,24-/m0/s1.

What are the key properties of 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid?

3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid has a molecular weight of 489.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]oxan-4-yl]propanoic acid is sourced from PubChem (CID 139528762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).