(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate

C22H24F3N5O10S — CID 139931510

About (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate (PubChem CID 139931510) has the molecular formula C22H24F3N5O10S and a molecular weight of 607.52 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate
• PubChem CID: 139931510
• Molecular Formula: C22H24F3N5O10S
• Molecular Weight: 607.52 g/mol
• Exact Mass: 607.12
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate
• SMILES: NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])C(=O)OOC(=O)C(F)(F)F)cc1
• InChI: InChI=1S/C22H24F3N5O10S/c23-22(24,25)20(32)40-39-19(31)17(29-41(35,36)13-15-4-1-2-5-18(15)30(33)34)12-14-6-8-16(9-7-14)37-10-3-11-38-28-21(26)27/h1-2,4-9,17,29H,3,10-13H2,(H4,26,27,28)/t17-/m0/s1
• InChIKey: OOXVJNYWHUSWPG-KRWDZBQOSA-N
• XLogP: 1.16
• TPSA: 224.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.52
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate (CID 139931510) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate is NC(N)=NOCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])C(=O)OOC(=O)C(F)(F)F)cc1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate?

The InChIKey is OOXVJNYWHUSWPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24F3N5O10S/c23-22(24,25)20(32)40-39-19(31)17(29-41(35,36)13-15-4-1-2-5-18(15)30(33)34)12-14-6-8-16(9-7-14)37-10-3-11-38-28-21(26)27/h1-2,4-9,17,29H,3,10-13H2,(H4,26,27,28)/t17-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate?

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate has a molecular weight of 607.52 g/mol, XLogP of 1.16, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2-nitrophenyl)methylsulfonylamino]propaneperoxoate is sourced from PubChem (CID 139931510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).