(3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C22H24F4N2O6 — CID 138480509

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

(3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480509) has the molecular formula C22H24F4N2O6 and a molecular weight of 488.43 g/mol. Its IUPAC name is (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480509
• Molecular Formula: C22H24F4N2O6
• Molecular Weight: 488.43 g/mol
• Exact Mass: 488.16
• IUPAC Name: (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C22H24F4N2O6/c23-13-8-14(24)19(26)20(18(13)25)34-10-16(29)15(9-17(30)31)27-21(32)11-4-6-28(7-5-11)22(33)12-2-1-3-12/h8,11-12,15H,1-7,9-10H2,(H,27,32)(H,30,31)/t15-/m0/s1
• InChIKey: LAILWPXCJXIJHN-HNNXBMFYSA-N
• XLogP: 2.19
• TPSA: 113.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480509) is (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)C2CCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is LAILWPXCJXIJHN-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F4N2O6/c23-13-8-14(24)19(26)20(18(13)25)34-10-16(29)15(9-17(30)31)27-21(32)11-4-6-28(7-5-11)22(33)12-2-1-3-12/h8,11-12,15H,1-7,9-10H2,(H,27,32)(H,30,31)/t15-/m0/s1.

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

(3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 488.43 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).