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

C24H22F4N2O7 — CID 138480477

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

(3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 138480477) has the molecular formula C24H22F4N2O7 and a molecular weight of 526.44 g/mol. Its IUPAC name is (3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: (3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• PubChem CID: 138480477
• Molecular Formula: C24H22F4N2O7
• Molecular Weight: 526.44 g/mol
• Exact Mass: 526.14
• IUPAC Name: (3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
• SMILES: O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C24H22F4N2O7/c25-15-10-16(26)21(28)22(20(15)27)36-12-18(31)17(11-19(32)33)29-23(34)13-6-8-30(9-7-13)24(35)37-14-4-2-1-3-5-14/h1-5,10,13,17H,6-9,11-12H2,(H,29,34)(H,32,33)/t17-/m0/s1
• InChIKey: ILQUYDVYBHRKFE-KRWDZBQOSA-N
• XLogP: 3.06
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.44
LogP ≤ 5	3.06
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)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?

The IUPAC name of (3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 138480477) is (3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

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

The canonical SMILES for (3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is O=C(O)C[C@H](NC(=O)C1CCN(C(=O)Oc2ccccc2)CC1)C(=O)COc1c(F)c(F)cc(F)c1F.

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

The InChIKey is ILQUYDVYBHRKFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H22F4N2O7/c25-15-10-16(26)21(28)22(20(15)27)36-12-18(31)17(11-19(32)33)29-23(34)13-6-8-30(9-7-13)24(35)37-14-4-2-1-3-5-14/h1-5,10,13,17H,6-9,11-12H2,(H,29,34)(H,32,33)/t17-/m0/s1.

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

(3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 526.44 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-oxo-3-[(1-phenoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 138480477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).