dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

C29H30FNO6 — CID 102184264

About dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (PubChem CID 102184264) has the molecular formula C29H30FNO6 and a molecular weight of 507.56 g/mol. Its IUPAC name is dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
• PubChem CID: 102184264
• Molecular Formula: C29H30FNO6
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.21
• IUPAC Name: dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
• SMILES: CC(C)(C)OC(=O)N[C@H](c1ccc(F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C29H30FNO6/c1-29(2,3)37-28(34)31-25(22-14-16-23(30)17-15-22)24(26(32)35-18-20-10-6-4-7-11-20)27(33)36-19-21-12-8-5-9-13-21/h4-17,24-25H,18-19H2,1-3H3,(H,31,34)/t25-/m1/s1
• InChIKey: HBYIDYDDHFMELT-RUZDIDTESA-N
• XLogP: 5.49
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?

The IUPAC name of dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (CID 102184264) is dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.

What is the SMILES notation for dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?

The canonical SMILES for dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is CC(C)(C)OC(=O)N[C@H](c1ccc(F)cc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?

The InChIKey is HBYIDYDDHFMELT-RUZDIDTESA-N. The full InChI is InChI=1S/C29H30FNO6/c1-29(2,3)37-28(34)31-25(22-14-16-23(30)17-15-22)24(26(32)35-18-20-10-6-4-7-11-20)27(33)36-19-21-12-8-5-9-13-21/h4-17,24-25H,18-19H2,1-3H3,(H,31,34)/t25-/m1/s1.

What are the key properties of dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?

dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate has a molecular weight of 507.56 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is sourced from PubChem (CID 102184264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).