3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid

C21H27FN2O9S — CID 69391844

About 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid

3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid (PubChem CID 69391844) has the molecular formula C21H27FN2O9S and a molecular weight of 502.52 g/mol. Its IUPAC name is 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid
• PubChem CID: 69391844
• Molecular Formula: C21H27FN2O9S
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.14
• IUPAC Name: 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid
• SMILES: CC(=O)N(C[C@H]1CN(c2ccc(C3CCS(O)(O)CC3)c(F)c2)C(=O)O1)C(=O)OCCC(=O)O
• InChI: InChI=1S/C21H27FN2O9S/c1-13(25)23(20(28)32-7-4-19(26)27)11-16-12-24(21(29)33-16)15-2-3-17(18(22)10-15)14-5-8-34(30,31)9-6-14/h2-3,10,14,16,30-31H,4-9,11-12H2,1H3,(H,26,27)/t16-/m0/s1
• InChIKey: AFQYMASTHGUGRY-INIZCTEOSA-N
• XLogP: 3.24
• TPSA: 153.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid?

The IUPAC name of 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid (CID 69391844) is 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid.

What is the SMILES notation for 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid?

The canonical SMILES for 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid is CC(=O)N(C[C@H]1CN(c2ccc(C3CCS(O)(O)CC3)c(F)c2)C(=O)O1)C(=O)OCCC(=O)O.

What is the InChIKey of 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid?

The InChIKey is AFQYMASTHGUGRY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27FN2O9S/c1-13(25)23(20(28)32-7-4-19(26)27)11-16-12-24(21(29)33-16)15-2-3-17(18(22)10-15)14-5-8-34(30,31)9-6-14/h2-3,10,14,16,30-31H,4-9,11-12H2,1H3,(H,26,27)/t16-/m0/s1.

What are the key properties of 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid?

3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid has a molecular weight of 502.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[acetyl-[[(5R)-3-[4-(1,1-dihydroxythian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxypropanoic acid is sourced from PubChem (CID 69391844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).