3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C23H16ClF4N3O7 — CID 139493358

About 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 139493358) has the molecular formula C23H16ClF4N3O7 and a molecular weight of 557.84 g/mol. Its IUPAC name is 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 139493358
• Molecular Formula: C23H16ClF4N3O7
• Molecular Weight: 557.84 g/mol
• Exact Mass: 557.06
• IUPAC Name: 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)CC(NC(=O)CNC(=O)c1cc(-c2ccccc2Cl)on1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C23H16ClF4N3O7/c24-11-4-2-1-3-10(11)17-6-15(31-38-17)23(36)29-8-18(33)30-14(7-19(34)35)16(32)9-37-22-20(27)12(25)5-13(26)21(22)28/h1-6,14H,7-9H2,(H,29,36)(H,30,33)(H,34,35)
• InChIKey: HSXKSKTZZJOSEY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.84
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 139493358) is 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)CC(NC(=O)CNC(=O)c1cc(-c2ccccc2Cl)on1)C(=O)COc1c(F)c(F)cc(F)c1F.

What is the InChIKey of 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The InChIKey is HSXKSKTZZJOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O7/c24-11-4-2-1-3-10(11)17-6-15(31-38-17)23(36)29-8-18(33)30-14(7-19(34)35)16(32)9-37-22-20(27)12(25)5-13(26)21(22)28/h1-6,14H,7-9H2,(H,29,36)(H,30,33)(H,34,35).

What are the key properties of 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 557.84 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[5-(2-chlorophenyl)-1,2-oxazole-3-carbonyl]amino]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 139493358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).