(3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C28H30F4N2O7 — CID 138480076

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

(3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480076) has the molecular formula C28H30F4N2O7 and a molecular weight of 582.55 g/mol. Its IUPAC name is (3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480076
• Molecular Formula: C28H30F4N2O7
• Molecular Weight: 582.55 g/mol
• Exact Mass: 582.20
• IUPAC Name: (3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: CC(C)(C)c1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1
• InChI: InChI=1S/C28H30F4N2O7/c1-28(2,3)16-6-4-5-7-21(16)41-27(39)34-10-8-15(9-11-34)26(38)33-19(13-22(36)37)20(35)14-40-25-23(31)17(29)12-18(30)24(25)32/h4-7,12,15,19H,8-11,13-14H2,1-3H3,(H,33,38)(H,36,37)/t19-/m0/s1
• InChIKey: CJGYCEPXRSVKOI-IBGZPJMESA-N
• XLogP: 4.36
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480076) is (3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)(C)c1ccccc1OC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CC1.

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

The InChIKey is CJGYCEPXRSVKOI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H30F4N2O7/c1-28(2,3)16-6-4-5-7-21(16)41-27(39)34-10-8-15(9-11-34)26(38)33-19(13-22(36)37)20(35)14-40-25-23(31)17(29)12-18(30)24(25)32/h4-7,12,15,19H,8-11,13-14H2,1-3H3,(H,33,38)(H,36,37)/t19-/m0/s1.

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

(3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 582.55 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[1-(2-tert-butylphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).