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

C18H26N2O5 — CID 8647289

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

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8647289) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• PubChem CID: 8647289
• Molecular Formula: C18H26N2O5
• Molecular Weight: 350.42 g/mol
• Exact Mass: 350.18
• IUPAC Name: [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
• SMILES: CC(C)NC(=O)[C@H](C)OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C18H26N2O5/c1-11(2)19-15(21)12(3)24-16(22)13-7-9-14(10-8-13)20-17(23)25-18(4,5)6/h7-12H,1-6H3,(H,19,21)(H,20,23)/t12-/m0/s1
• InChIKey: RFGGDHKLODBIJW-LBPRGKRZSA-N
• XLogP: 3.10
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.42
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8647289) is [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

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

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

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

The InChIKey is RFGGDHKLODBIJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-11(2)19-15(21)12(3)24-16(22)13-7-9-14(10-8-13)20-17(23)25-18(4,5)6/h7-12H,1-6H3,(H,19,21)(H,20,23)/t12-/m0/s1.

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

[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 350.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8647289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).