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

C23H26F4N2O7 — CID 138480158

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

(3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480158) has the molecular formula C23H26F4N2O7 and a molecular weight of 518.46 g/mol. Its IUPAC name is (3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480158
• Molecular Formula: C23H26F4N2O7
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.17
• IUPAC Name: (3S)-3-[(1-cyclopentyloxycarbonylpiperidine-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)OC2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C23H26F4N2O7/c24-14-9-15(25)20(27)21(19(14)26)35-11-17(30)16(10-18(31)32)28-22(33)12-5-7-29(8-6-12)23(34)36-13-3-1-2-4-13/h9,12-13,16H,1-8,10-11H2,(H,28,33)(H,31,32)/t16-/m0/s1
• InChIKey: KCANTMNBUCMBQM-INIZCTEOSA-N
• XLogP: 2.94
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	2.94
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-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480158) is (3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-3-[(1-cyclopentyloxycarbonylpiperidine-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)OC2CCCC2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is KCANTMNBUCMBQM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26F4N2O7/c24-14-9-15(25)20(27)21(19(14)26)35-11-17(30)16(10-18(31)32)28-22(33)12-5-7-29(8-6-12)23(34)36-13-3-1-2-4-13/h9,12-13,16H,1-8,10-11H2,(H,28,33)(H,31,32)/t16-/m0/s1.

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

(3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 518.46 g/mol, XLogP of 2.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(1-cyclopentyloxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).