(3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C24H18F5N3O7 — CID 162471499

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

(3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 162471499) has the molecular formula C24H18F5N3O7 and a molecular weight of 555.41 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 162471499
• Molecular Formula: C24H18F5N3O7
• Molecular Weight: 555.41 g/mol
• Exact Mass: 555.11
• IUPAC Name: (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: C[C@H](NC(=O)c1cc(-c2ccccc2F)on1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H18F5N3O7/c1-10(30-24(37)16-7-18(39-32-16)11-4-2-3-5-12(11)25)23(36)31-15(8-19(34)35)17(33)9-38-22-20(28)13(26)6-14(27)21(22)29/h2-7,10,15H,8-9H2,1H3,(H,30,37)(H,31,36)(H,34,35)/t10-,15-/m0/s1
• InChIKey: LQVKDDDIHZDQMZ-BONVTDFDSA-N
• XLogP: 2.76
• TPSA: 147.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.41
LogP ≤ 5	2.76
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 (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 162471499) is (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)c1cc(-c2ccccc2F)on1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is LQVKDDDIHZDQMZ-BONVTDFDSA-N. The full InChI is InChI=1S/C24H18F5N3O7/c1-10(30-24(37)16-7-18(39-32-16)11-4-2-3-5-12(11)25)23(36)31-15(8-19(34)35)17(33)9-38-22-20(28)13(26)6-14(27)21(22)29/h2-7,10,15H,8-9H2,1H3,(H,30,37)(H,31,36)(H,34,35)/t10-,15-/m0/s1.

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

(3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 555.41 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[5-(2-fluorophenyl)-1,2-oxazole-3-carbonyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 162471499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).