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

C27H34N6O6 — CID 23748136

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

tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23748136) has the molecular formula C27H34N6O6 and a molecular weight of 538.61 g/mol. Its IUPAC name is tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23748136
• Molecular Formula: C27H34N6O6
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.25
• IUPAC Name: tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CNNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C27H34N6O6/c1-26(2,3)39-22(35)14-15-27(25(36)32-29-4)23(20-8-5-6-9-21(20)31-33-28)38-24(30-27)18-10-12-19(13-11-18)37-17-7-16-34/h5-6,8-13,23,29,34H,7,14-17H2,1-4H3,(H,32,36)/t23-,27-/m0/s1
• InChIKey: WKMCLEYAWSUNNJ-HOFKKMOUSA-N
• XLogP: 4.02
• TPSA: 167.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate (CID 23748136) is tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is CNNC(=O)[C@@]1(CCC(=O)OC(C)(C)C)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is WKMCLEYAWSUNNJ-HOFKKMOUSA-N. The full InChI is InChI=1S/C27H34N6O6/c1-26(2,3)39-22(35)14-15-27(25(36)32-29-4)23(20-8-5-6-9-21(20)31-33-28)38-24(30-27)18-10-12-19(13-11-18)37-17-7-16-34/h5-6,8-13,23,29,34H,7,14-17H2,1-4H3,(H,32,36)/t23-,27-/m0/s1.

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

tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 538.61 g/mol, XLogP of 4.02, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4S,5S)-5-(2-azidophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-4-(methylaminocarbamoyl)-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23748136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).