tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

C28H31F3N4O8S — CID 44549760

About tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate

tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (PubChem CID 44549760) has the molecular formula C28H31F3N4O8S and a molecular weight of 640.64 g/mol. Its IUPAC name is tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
• PubChem CID: 44549760
• Molecular Formula: C28H31F3N4O8S
• Molecular Weight: 640.64 g/mol
• Exact Mass: 640.18
• IUPAC Name: tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate
• SMILES: CC(C)(C)OC(=O)[C@H](Cc1ccc(OCCC/N=c2\ccccn2O)c([N+](=O)[O-])c1)NS(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H31F3N4O8S/c1-27(2,3)43-26(36)22(33-44(40,41)21-9-6-8-20(18-21)28(29,30)31)16-19-11-12-24(23(17-19)35(38)39)42-15-7-13-32-25-10-4-5-14-34(25)37/h4-6,8-12,14,17-18,22,33,37H,7,13,15-16H2,1-3H3/b32-25+/t22-/m0/s1
• InChIKey: MKTUWUFZLYKFKA-VKCBNVJFSA-N
• XLogP: 4.25
• TPSA: 162.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

The IUPAC name of tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate (CID 44549760) is tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(OCCC/N=c2\ccccn2O)c([N+](=O)[O-])c1)NS(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

The InChIKey is MKTUWUFZLYKFKA-VKCBNVJFSA-N. The full InChI is InChI=1S/C28H31F3N4O8S/c1-27(2,3)43-26(36)22(33-44(40,41)21-9-6-8-20(18-21)28(29,30)31)16-19-11-12-24(23(17-19)35(38)39)42-15-7-13-32-25-10-4-5-14-34(25)37/h4-6,8-12,14,17-18,22,33,37H,7,13,15-16H2,1-3H3/b32-25+/t22-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate?

tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate has a molecular weight of 640.64 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[4-[3-[(1-hydroxy-2-pyridinylidene)amino]propoxy]-3-nitrophenyl]-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 44549760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).