[3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate

C22H21FN6O6 — CID 142674294

About [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate

[3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate (PubChem CID 142674294) has the molecular formula C22H21FN6O6 and a molecular weight of 484.44 g/mol. Its IUPAC name is [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate.

Molecular Properties

• Compound Name: [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate
• PubChem CID: 142674294
• Molecular Formula: C22H21FN6O6
• Molecular Weight: 484.44 g/mol
• Exact Mass: 484.15
• IUPAC Name: [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate
• SMILES: NCC(=O)OCc1nc(-c2ccc(-c3ccc(N4CO[C@@H](CC(=O)C(N)=O)C4)cc3F)cn2)no1
• InChI: InChI=1S/C22H21FN6O6/c23-16-5-13(29-9-14(34-11-29)6-18(30)21(25)32)2-3-15(16)12-1-4-17(26-8-12)22-27-19(35-28-22)10-33-20(31)7-24/h1-5,8,14H,6-7,9-11,24H2,(H2,25,32)/t14-/m0/s1
• InChIKey: JDOIYRPDZBKSOG-AWEZNQCLSA-N
• XLogP: 0.55
• TPSA: 176.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.44
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate?

The IUPAC name of [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate (CID 142674294) is [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate.

What is the SMILES notation for [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate?

The canonical SMILES for [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate is NCC(=O)OCc1nc(-c2ccc(-c3ccc(N4CO[C@@H](CC(=O)C(N)=O)C4)cc3F)cn2)no1.

What is the InChIKey of [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate?

The InChIKey is JDOIYRPDZBKSOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN6O6/c23-16-5-13(29-9-14(34-11-29)6-18(30)21(25)32)2-3-15(16)12-1-4-17(26-8-12)22-27-19(35-28-22)10-33-20(31)7-24/h1-5,8,14H,6-7,9-11,24H2,(H2,25,32)/t14-/m0/s1.

What are the key properties of [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate?

[3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate has a molecular weight of 484.44 g/mol, XLogP of 0.55, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-[4-[(5S)-5-(3-amino-2,3-dioxopropyl)-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate is sourced from PubChem (CID 142674294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).