N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide

C29H36NO4P — CID 122214542

About N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide

N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide (PubChem CID 122214542) has the molecular formula C29H36NO4P and a molecular weight of 493.58 g/mol. Its IUPAC name is N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide
• PubChem CID: 122214542
• Molecular Formula: C29H36NO4P
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.24
• IUPAC Name: N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide
• SMILES: CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)CCc1ccccc1
• InChI: InChI=1S/C29H36NO4P/c1-29(2,3)30-28(32)26(21-19-23-13-7-4-8-14-23)34-35(33,25-17-11-6-12-18-25)27(31)22-20-24-15-9-5-10-16-24/h4-18,26-27,31H,19-22H2,1-3H3,(H,30,32)
• InChIKey: OQNDZBYSCJBHFN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide?

The IUPAC name of N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide (CID 122214542) is N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide.

What is the SMILES notation for N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide?

The canonical SMILES for N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide is CC(C)(C)NC(=O)C(CCc1ccccc1)OP(=O)(c1ccccc1)C(O)CCc1ccccc1.

What is the InChIKey of N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide?

The InChIKey is OQNDZBYSCJBHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO4P/c1-29(2,3)30-28(32)26(21-19-23-13-7-4-8-14-23)34-35(33,25-17-11-6-12-18-25)27(31)22-20-24-15-9-5-10-16-24/h4-18,26-27,31H,19-22H2,1-3H3,(H,30,32).

What are the key properties of N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide?

N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide has a molecular weight of 493.58 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(1-hydroxy-3-phenylpropyl)-phenylphosphoryl]oxy-4-phenylbutanamide is sourced from PubChem (CID 122214542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).