benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate

C25H35N2O7P — CID 102295084

About benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate

benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate (PubChem CID 102295084) has the molecular formula C25H35N2O7P and a molecular weight of 506.54 g/mol. Its IUPAC name is benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
• PubChem CID: 102295084
• Molecular Formula: C25H35N2O7P
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.22
• IUPAC Name: benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate
• SMILES: CCOP(=O)(OCC)[C@H](NC(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C25H35N2O7P/c1-6-32-35(30,33-7-2)22(27-23(28)31-18-19-14-10-8-11-15-19)21(20-16-12-9-13-17-20)26-24(29)34-25(3,4)5/h8-17,21-22H,6-7,18H2,1-5H3,(H,26,29)(H,27,28)/t21-,22+/m1/s1
• InChIKey: BYIBYJKWNCHTJW-YADHBBJMSA-N
• XLogP: 5.77
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate?

The IUPAC name of benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate (CID 102295084) is benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate.

What is the SMILES notation for benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate?

The canonical SMILES for benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate is CCOP(=O)(OCC)[C@H](NC(=O)OCc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate?

The InChIKey is BYIBYJKWNCHTJW-YADHBBJMSA-N. The full InChI is InChI=1S/C25H35N2O7P/c1-6-32-35(30,33-7-2)22(27-23(28)31-18-19-14-10-8-11-15-19)21(20-16-12-9-13-17-20)26-24(29)34-25(3,4)5/h8-17,21-22H,6-7,18H2,1-5H3,(H,26,29)(H,27,28)/t21-,22+/m1/s1.

What are the key properties of benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate?

benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate has a molecular weight of 506.54 g/mol, XLogP of 5.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(1S,2R)-1-diethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]carbamate is sourced from PubChem (CID 102295084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).