(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate

C24H29F3N4O8S — CID 139931503

About (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate (PubChem CID 139931503) has the molecular formula C24H29F3N4O8S and a molecular weight of 590.58 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate
• PubChem CID: 139931503
• Molecular Formula: C24H29F3N4O8S
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.17
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate
• SMILES: Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)OOC(=O)C(F)(F)F)c(C)c1
• InChI: InChI=1S/C24H29F3N4O8S/c1-14-11-15(2)20(16(3)12-14)40(34,35)31-19(21(32)38-39-22(33)24(25,26)27)13-17-5-7-18(8-6-17)36-9-4-10-37-30-23(28)29/h5-8,11-12,19,31H,4,9-10,13H2,1-3H3,(H4,28,29,30)/t19-/m0/s1
• InChIKey: YLBMMGQWDHSOKG-IBGZPJMESA-N
• XLogP: 2.04
• TPSA: 181.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate (CID 139931503) is (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate is Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(OCCCON=C(N)N)cc2)C(=O)OOC(=O)C(F)(F)F)c(C)c1.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate?

The InChIKey is YLBMMGQWDHSOKG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29F3N4O8S/c1-14-11-15(2)20(16(3)12-14)40(34,35)31-19(21(32)38-39-22(33)24(25,26)27)13-17-5-7-18(8-6-17)36-9-4-10-37-30-23(28)29/h5-8,11-12,19,31H,4,9-10,13H2,1-3H3,(H4,28,29,30)/t19-/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate?

(2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate has a molecular weight of 590.58 g/mol, XLogP of 2.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propaneperoxoate is sourced from PubChem (CID 139931503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).