ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate

C24H31ClFNO3 — CID 139484110

About ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate

ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate (PubChem CID 139484110) has the molecular formula C24H31ClFNO3 and a molecular weight of 435.97 g/mol. Its IUPAC name is ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate.

Molecular Properties

• Compound Name: ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
• PubChem CID: 139484110
• Molecular Formula: C24H31ClFNO3
• Molecular Weight: 435.97 g/mol
• Exact Mass: 435.20
• IUPAC Name: ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
• SMILES: CCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCC
• InChI: InChI=1S/C24H31ClFNO3/c1-4-29-13-12-24(3,23(28)30-5-2)16-20(27)14-17-6-8-18(9-7-17)21-15-19(25)10-11-22(21)26/h6-11,15,20H,4-5,12-14,16,27H2,1-3H3/t20-,24-/m1/s1
• InChIKey: AFUIYALJZIHASV-HYBUGGRVSA-N
• XLogP: 5.40
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?

The IUPAC name of ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate (CID 139484110) is ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate.

What is the SMILES notation for ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?

The canonical SMILES for ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate is CCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)OCC.

What is the InChIKey of ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?

The InChIKey is AFUIYALJZIHASV-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H31ClFNO3/c1-4-29-13-12-24(3,23(28)30-5-2)16-20(27)14-17-6-8-18(9-7-17)21-15-19(25)10-11-22(21)26/h6-11,15,20H,4-5,12-14,16,27H2,1-3H3/t20-,24-/m1/s1.

What are the key properties of ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate?

ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate has a molecular weight of 435.97 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate is sourced from PubChem (CID 139484110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).