[(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate

C23H26F3N3O6S — CID 175153240

About [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate

[(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate (PubChem CID 175153240) has the molecular formula C23H26F3N3O6S and a molecular weight of 529.54 g/mol. Its IUPAC name is [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate
• PubChem CID: 175153240
• Molecular Formula: C23H26F3N3O6S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.15
• IUPAC Name: [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate
• SMILES: CC(C)(C)NC(=O)O[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C23H26F3N3O6S/c1-22(2,3)28-21(32)35-18(13-15-7-5-4-6-8-15)19(30)29-36(33,34)17-11-9-16(10-12-17)14-27-20(31)23(24,25)26/h4-12,18H,13-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t18-/m0/s1
• InChIKey: VWXGJJDGDWMKRR-SFHVURJKSA-N
• XLogP: 2.81
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate?

The IUPAC name of [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate (CID 175153240) is [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate.

What is the SMILES notation for [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate?

The canonical SMILES for [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(CNC(=O)C(F)(F)F)cc1.

What is the InChIKey of [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate?

The InChIKey is VWXGJJDGDWMKRR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F3N3O6S/c1-22(2,3)28-21(32)35-18(13-15-7-5-4-6-8-15)19(30)29-36(33,34)17-11-9-16(10-12-17)14-27-20(31)23(24,25)26/h4-12,18H,13-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/t18-/m0/s1.

What are the key properties of [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate?

[(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate has a molecular weight of 529.54 g/mol, XLogP of 2.81, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-3-phenyl-1-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]sulfonylamino]propan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 175153240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).