[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate

C23H31N3O6S — CID 23378357

About [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate

[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate (PubChem CID 23378357) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate.

Molecular Properties

• Compound Name: [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate
• PubChem CID: 23378357
• Molecular Formula: C23H31N3O6S
• Molecular Weight: 477.58 g/mol
• Exact Mass: 477.19
• IUPAC Name: [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate
• SMILES: CC(=O)Nc1nc(C(Cc2ccc(OC(=O)OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)cs1
• InChI: InChI=1S/C23H31N3O6S/c1-14(27)24-19-25-18(13-33-19)17(26-20(28)31-22(2,3)4)12-15-8-10-16(11-9-15)30-21(29)32-23(5,6)7/h8-11,13,17H,12H2,1-7H3,(H,26,28)(H,24,25,27)
• InChIKey: GZTOZBWKPJMUDL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate?

The IUPAC name of [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate (CID 23378357) is [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate.

What is the SMILES notation for [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate?

The canonical SMILES for [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate is CC(=O)Nc1nc(C(Cc2ccc(OC(=O)OC(C)(C)C)cc2)NC(=O)OC(C)(C)C)cs1.

What is the InChIKey of [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate?

The InChIKey is GZTOZBWKPJMUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-14(27)24-19-25-18(13-33-19)17(26-20(28)31-22(2,3)4)12-15-8-10-16(11-9-15)30-21(29)32-23(5,6)7/h8-11,13,17H,12H2,1-7H3,(H,26,28)(H,24,25,27).

What are the key properties of [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate?

[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate has a molecular weight of 477.58 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate is sourced from PubChem (CID 23378357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).