tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

C22H26I2N2O4 — CID 126004437

About tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (PubChem CID 126004437) has the molecular formula C22H26I2N2O4 and a molecular weight of 636.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
• PubChem CID: 126004437
• Molecular Formula: C22H26I2N2O4
• Molecular Weight: 636.27 g/mol
• Exact Mass: 636.00
• IUPAC Name: tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
• SMILES: C[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C22H26I2N2O4/c1-13(15-8-6-5-7-9-15)25-20(28)18(26-21(29)30-22(2,3)4)12-14-10-16(23)19(27)17(24)11-14/h5-11,13,18,27H,12H2,1-4H3,(H,25,28)(H,26,29)/t13-,18-/m0/s1
• InChIKey: IXNKZWHTYKWCCP-UGSOOPFHSA-N
• XLogP: 4.91
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.27
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate (CID 126004437) is tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is C[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(=O)OC(C)(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

The InChIKey is IXNKZWHTYKWCCP-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H26I2N2O4/c1-13(15-8-6-5-7-9-15)25-20(28)18(26-21(29)30-22(2,3)4)12-14-10-16(23)19(27)17(24)11-14/h5-11,13,18,27H,12H2,1-4H3,(H,25,28)(H,26,29)/t13-,18-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate?

tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate has a molecular weight of 636.27 g/mol, XLogP of 4.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-(4-hydroxy-3,5-diiodophenyl)-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 126004437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).