[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C24H30N2O5 — CID 9383794

About [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 9383794) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• PubChem CID: 9383794
• Molecular Formula: C24H30N2O5
• Molecular Weight: 426.51 g/mol
• Exact Mass: 426.22
• IUPAC Name: [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• SMILES: CC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C24H30N2O5/c1-15(2)19-9-7-8-10-20(19)26-21(27)16(3)30-22(28)17-11-13-18(14-12-17)25-23(29)31-24(4,5)6/h7-16H,1-6H3,(H,25,29)(H,26,27)/t16-/m0/s1
• InChIKey: DSKAUSVRVYGSLR-INIZCTEOSA-N
• XLogP: 5.34
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.51
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The IUPAC name of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 9383794) is [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

What is the SMILES notation for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The canonical SMILES for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is CC(C)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

The InChIKey is DSKAUSVRVYGSLR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-15(2)19-9-7-8-10-20(19)26-21(27)16(3)30-22(28)17-11-13-18(14-12-17)25-23(29)31-24(4,5)6/h7-16H,1-6H3,(H,25,29)(H,26,27)/t16-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 426.51 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 9383794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).