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

C34H41N3O6 — CID 23777191

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

tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23777191) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23777191
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C34H41N3O6/c1-33(2,3)43-29(39)19-21-34(32(40)37-35-22-20-25-11-6-4-7-12-25)30(26-13-8-5-9-14-26)42-31(36-34)27-15-17-28(18-16-27)41-24-10-23-38/h4-9,11-18,30,35,38H,10,19-24H2,1-3H3,(H,37,40)/t30-,34-/m0/s1
• InChIKey: OZJUVSUZMRMPQY-NHZFLZHXSA-N
• XLogP: 4.69
• TPSA: 118.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	4.69
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)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23777191) is tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@]1(C(=O)NNCCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is OZJUVSUZMRMPQY-NHZFLZHXSA-N. The full InChI is InChI=1S/C34H41N3O6/c1-33(2,3)43-29(39)19-21-34(32(40)37-35-22-20-25-11-6-4-7-12-25)30(26-13-8-5-9-14-26)42-31(36-34)27-15-17-28(18-16-27)41-24-10-23-38/h4-9,11-18,30,35,38H,10,19-24H2,1-3H3,(H,37,40)/t30-,34-/m0/s1.

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

tert-butyl 3-[(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 587.72 g/mol, XLogP of 4.69, 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)-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-[(2-phenylethylamino)carbamoyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23777191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).