dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate

C33H33NO6 — CID 46177347

About dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate

dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate (PubChem CID 46177347) has the molecular formula C33H33NO6 and a molecular weight of 539.63 g/mol. Its IUPAC name is dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate.

Molecular Properties

• Compound Name: dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
• PubChem CID: 46177347
• Molecular Formula: C33H33NO6
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.23
• IUPAC Name: dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
• SMILES: CC(C)(C)OC(=O)N[C@@H](c1cccc2ccccc12)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H33NO6/c1-33(2,3)40-32(37)34-29(27-20-12-18-25-17-10-11-19-26(25)27)28(30(35)38-21-23-13-6-4-7-14-23)31(36)39-22-24-15-8-5-9-16-24/h4-20,28-29H,21-22H2,1-3H3,(H,34,37)/t29-/m0/s1
• InChIKey: NHZLTNGNXMCAGL-LJAQVGFWSA-N
• XLogP: 6.51
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	6.51
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-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?

The IUPAC name of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate (CID 46177347) is dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate.

What is the SMILES notation for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?

The canonical SMILES for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate is CC(C)(C)OC(=O)N[C@@H](c1cccc2ccccc12)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?

The InChIKey is NHZLTNGNXMCAGL-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H33NO6/c1-33(2,3)40-32(37)34-29(27-20-12-18-25-17-10-11-19-26(25)27)28(30(35)38-21-23-13-6-4-7-14-23)31(36)39-22-24-15-8-5-9-16-24/h4-20,28-29H,21-22H2,1-3H3,(H,34,37)/t29-/m0/s1.

What are the key properties of dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate?

dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate has a molecular weight of 539.63 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl 2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate is sourced from PubChem (CID 46177347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).