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

C26H34FN3O11S — CID 11238923

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

[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 11238923) has the molecular formula C26H34FN3O11S and a molecular weight of 615.63 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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• PubChem CID: 11238923
• Molecular Formula: C26H34FN3O11S
• Molecular Weight: 615.63 g/mol
• Exact Mass: 615.19
• IUPAC Name: [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
• SMILES: CC(=O)N(C[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(=O)OCOC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34FN3O11S/c1-16(31)29(24(34)39-15-38-22(32)12-28-23(33)41-26(2,3)4)13-19-14-30(25(35)40-19)18-5-6-20(21(27)11-18)17-7-9-42(36,37)10-8-17/h5-6,11,17,19H,7-10,12-15H2,1-4H3,(H,28,33)/t19-/m0/s1
• InChIKey: UGAODQJMJKMMSY-IBGZPJMESA-N
• XLogP: 2.45
• TPSA: 174.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.63
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 11238923) is [acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(=O)N(C[C@H]1CN(c2ccc(C3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(=O)OCOC(=O)CNC(=O)OC(C)(C)C.

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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

The InChIKey is UGAODQJMJKMMSY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34FN3O11S/c1-16(31)29(24(34)39-15-38-22(32)12-28-23(33)41-26(2,3)4)13-19-14-30(25(35)40-19)18-5-6-20(21(27)11-18)17-7-9-42(36,37)10-8-17/h5-6,11,17,19H,7-10,12-15H2,1-4H3,(H,28,33)/t19-/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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?

[acetyl-[[(5R)-3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamoyl]oxymethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 615.63 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 11 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 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 11238923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).