2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid

C25H28F2N2O6S — CID 139528827

About 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid

2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid (PubChem CID 139528827) has the molecular formula C25H28F2N2O6S and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
• PubChem CID: 139528827
• Molecular Formula: C25H28F2N2O6S
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.16
• IUPAC Name: 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid
• SMILES: CC(=O)N1CC(OCC(=O)O)(c2cc(F)c(CC3[C@H](C)NC[C@@H](c4ccccc4)S3(=O)=O)cc2F)C1
• InChI: InChI=1S/C25H28F2N2O6S/c1-15-22(36(33,34)23(11-28-15)17-6-4-3-5-7-17)9-18-8-21(27)19(10-20(18)26)25(35-12-24(31)32)13-29(14-25)16(2)30/h3-8,10,15,22-23,28H,9,11-14H2,1-2H3,(H,31,32)/t15-,22?,23-/m0/s1
• InChIKey: BCYJKYKESWJMCH-OPILKIMUSA-N
• XLogP: 2.18
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

The IUPAC name of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid (CID 139528827) is 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

The canonical SMILES for 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid is CC(=O)N1CC(OCC(=O)O)(c2cc(F)c(CC3[C@H](C)NC[C@@H](c4ccccc4)S3(=O)=O)cc2F)C1.

What is the InChIKey of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

The InChIKey is BCYJKYKESWJMCH-OPILKIMUSA-N. The full InChI is InChI=1S/C25H28F2N2O6S/c1-15-22(36(33,34)23(11-28-15)17-6-4-3-5-7-17)9-18-8-21(27)19(10-20(18)26)25(35-12-24(31)32)13-29(14-25)16(2)30/h3-8,10,15,22-23,28H,9,11-14H2,1-2H3,(H,31,32)/t15-,22?,23-/m0/s1.

What are the key properties of 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid?

2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 522.57 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-acetyl-3-[2,5-difluoro-4-[[(3S,6R)-3-methyl-1,1-dioxo-6-phenyl-1,4-thiazinan-2-yl]methyl]phenyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 139528827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).