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

C30H37N5O6 — CID 23777400

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

tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (PubChem CID 23777400) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• PubChem CID: 23777400
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate
• SMILES: CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
• InChI: InChI=1S/C30H37N5O6/c1-29(2,3)41-25(37)15-16-30(28(38)32-19-20-9-10-20)26(23-7-4-5-8-24(23)34-35-31)40-27(33-30)21-11-13-22(14-12-21)39-18-6-17-36/h4-5,7-8,11-14,20,26,36H,6,9-10,15-19H2,1-3H3,(H,32,38)/t26-,30-/m1/s1
• InChIKey: RERKBEOJNVDSSU-PDDLMNHVSA-N
• XLogP: 5.29
• TPSA: 155.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate?

The IUPAC name of tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate (CID 23777400) is tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate.

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

The canonical SMILES for tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is CC(C)(C)OC(=O)CC[C@@]1(C(=O)NCC2CC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-].

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

The InChIKey is RERKBEOJNVDSSU-PDDLMNHVSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-29(2,3)41-25(37)15-16-30(28(38)32-19-20-9-10-20)26(23-7-4-5-8-24(23)34-35-31)40-27(33-30)21-11-13-22(14-12-21)39-18-6-17-36/h4-5,7-8,11-14,20,26,36H,6,9-10,15-19H2,1-3H3,(H,32,38)/t26-,30-/m1/s1.

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

tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate has a molecular weight of 563.66 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(4R,5R)-5-(2-azidophenyl)-4-(cyclopropylmethylcarbamoyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazol-4-yl]propanoate is sourced from PubChem (CID 23777400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).