[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate

C28H42NO6P — CID 139092936

About [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate

[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate (PubChem CID 139092936) has the molecular formula C28H42NO6P and a molecular weight of 519.62 g/mol. Its IUPAC name is [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate.

Molecular Properties

• Compound Name: [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
• PubChem CID: 139092936
• Molecular Formula: C28H42NO6P
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.27
• IUPAC Name: [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate
• SMILES: CCOP(=O)(OCC)[C@@H](N(O[C@@H](COC(=O)c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C28H42NO6P/c1-9-33-36(31,34-10-2)26(27(3,4)5)29(28(6,7)8)35-24(22-17-13-11-14-18-22)21-32-25(30)23-19-15-12-16-20-23/h11-20,24,26H,9-10,21H2,1-8H3/t24-,26+/m0/s1
• InChIKey: FHLUOHWSXRPOMZ-AZGAKELHSA-N
• XLogP: 7.26
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate?

The IUPAC name of [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate (CID 139092936) is [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate.

What is the SMILES notation for [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate?

The canonical SMILES for [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate is CCOP(=O)(OCC)[C@@H](N(O[C@@H](COC(=O)c1ccccc1)c1ccccc1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate?

The InChIKey is FHLUOHWSXRPOMZ-AZGAKELHSA-N. The full InChI is InChI=1S/C28H42NO6P/c1-9-33-36(31,34-10-2)26(27(3,4)5)29(28(6,7)8)35-24(22-17-13-11-14-18-22)21-32-25(30)23-19-15-12-16-20-23/h11-20,24,26H,9-10,21H2,1-8H3/t24-,26+/m0/s1.

What are the key properties of [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate?

[(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate has a molecular weight of 519.62 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[tert-butyl-[(1R)-1-diethoxyphosphoryl-2,2-dimethylpropyl]amino]oxy-2-phenylethyl] benzoate is sourced from PubChem (CID 139092936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).