tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate

C34H40FN3O6 — CID 23864016

About tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate

tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23864016) has the molecular formula C34H40FN3O6 and a molecular weight of 605.71 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23864016
• Molecular Formula: C34H40FN3O6
• Molecular Weight: 605.71 g/mol
• Exact Mass: 605.29
• IUPAC Name: tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCCc2ccccc2F)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C34H40FN3O6/c1-33(2,3)44-29(40)18-20-34(32(41)38-36-21-19-24-10-7-8-13-28(24)35)30(25-11-5-4-6-12-25)43-31(37-34)26-14-16-27(17-15-26)42-23-9-22-39/h4-8,10-17,30,36,39H,9,18-23H2,1-3H3,(H,38,41)/t30-,34-/m0/s1
• InChIKey: AMSXPXKHJCOSBM-NHZFLZHXSA-N
• XLogP: 4.83
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.71
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate (CID 23864016) is tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate.

What is the SMILES notation for tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate?

The canonical SMILES for tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCCc2ccccc2F)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

What is the InChIKey of tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate?

The InChIKey is AMSXPXKHJCOSBM-NHZFLZHXSA-N. The full InChI is InChI=1S/C34H40FN3O6/c1-33(2,3)44-29(40)18-20-34(32(41)38-36-21-19-24-10-7-8-13-28(24)35)30(25-11-5-4-6-12-25)43-31(37-34)26-14-16-27(17-15-26)42-23-9-22-39/h4-8,10-17,30,36,39H,9,18-23H2,1-3H3,(H,38,41)/t30-,34-/m0/s1.

What are the key properties of tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate?

tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 605.71 g/mol, XLogP of 4.83, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-4-[[2-(2-fluorophenyl)ethylamino]carbamoyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23864016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).