Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate

C₂₅H₃₄N₂O₅ — CID 134225119

About Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate

Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate (PubChem CID 134225119) has the molecular formula C₂₅H₃₄N₂O₅ and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
• PubChem CID: 134225119
• Molecular Formula: C₂₅H₃₄N₂O₅
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.25
• IUPAC Name: tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccccc1C(C)(C)c1cccc(O)c1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H34N2O5/c1-23(2,3)31-21(29)26-18-14-10-9-12-16(18)25(7,8)17-13-11-15-19(28)20(17)27-22(30)32-24(4,5)6/h9-15,28H,1-8H3,(H,26,29)(H,27,30)
• InChIKey: UWYYTKQBRUOTOT-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?

The IUPAC name of Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate (CID 134225119) is tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate.

What is the SMILES notation for Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?

The canonical SMILES for Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1C(C)(C)c1cccc(O)c1NC(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?

The InChIKey is UWYYTKQBRUOTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-23(2,3)31-21(29)26-18-14-10-9-12-16(18)25(7,8)17-13-11-15-19(28)20(17)27-22(30)32-24(4,5)6/h9-15,28H,1-8H3,(H,26,29)(H,27,30).

What are the key properties of Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?

Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 6.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 134225119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134225119 — identifiers, structure, computed properties (public domain)

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