[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate

C22H28FN3O9S — CID 11203844

About [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate

[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate (PubChem CID 11203844) has the molecular formula C22H28FN3O9S and a molecular weight of 529.54 g/mol. Its IUPAC name is [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate.

Molecular Properties

• Compound Name: [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate
• PubChem CID: 11203844
• Molecular Formula: C22H28FN3O9S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.15
• IUPAC Name: [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate
• SMILES: CC(=O)N(C[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(=O)OCOC(=O)[C@H](C)N
• InChI: InChI=1S/C22H28FN3O9S/c1-13(24)20(28)33-12-34-21(29)25(14(2)27)10-17-11-26(22(30)35-17)16-3-4-18(19(23)9-16)15-5-7-36(31,32)8-6-15/h3-4,9,13,15,17H,5-8,10-12,24H2,1-2H3/t13-,17-/m0/s1
• InChIKey: GHKZTOBKMKTCOP-GUYCJALGSA-N
• XLogP: 1.28
• TPSA: 162.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate?

The IUPAC name of [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate (CID 11203844) is [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate.

What is the SMILES notation for [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate?

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

What is the InChIKey of [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate?

The InChIKey is GHKZTOBKMKTCOP-GUYCJALGSA-N. The full InChI is InChI=1S/C22H28FN3O9S/c1-13(24)20(28)33-12-34-21(29)25(14(2)27)10-17-11-26(22(30)35-17)16-3-4-18(19(23)9-16)15-5-7-36(31,32)8-6-15/h3-4,9,13,15,17H,5-8,10-12,24H2,1-2H3/t13-,17-/m0/s1.

What are the key properties of [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate?

[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate has a molecular weight of 529.54 g/mol, XLogP of 1.28, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl (2S)-2-aminopropanoate is sourced from PubChem (CID 11203844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).