tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate

C29H35N3O6S — CID 170311176

About tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate

tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate (PubChem CID 170311176) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate
• PubChem CID: 170311176
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)NC(COCc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
• InChI: InChI=1S/C29H35N3O6S/c1-28(2,3)37-25(34)21-14-12-19(13-15-21)16-36-17-22(31-27(35)38-29(4,5)6)24(33)32-26-30-23(18-39-26)20-10-8-7-9-11-20/h7-15,18,22H,16-17H2,1-6H3,(H,31,35)(H,30,32,33)
• InChIKey: RDFCLONRYVETLY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 115.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate?

The IUPAC name of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate (CID 170311176) is tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate.

What is the SMILES notation for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate?

The canonical SMILES for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate is CC(C)(C)OC(=O)NC(COCc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1.

What is the InChIKey of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate?

The InChIKey is RDFCLONRYVETLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-28(2,3)37-25(34)21-14-12-19(13-15-21)16-36-17-22(31-27(35)38-29(4,5)6)24(33)32-26-30-23(18-39-26)20-10-8-7-9-11-20/h7-15,18,22H,16-17H2,1-6H3,(H,31,35)(H,30,32,33).

What are the key properties of tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate?

tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate has a molecular weight of 553.68 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[(4-phenyl-1,3-thiazol-2-yl)amino]propoxy]methyl]benzoate is sourced from PubChem (CID 170311176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).