diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate

C28H34F3NO7S — CID 23399172

About diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate (PubChem CID 23399172) has the molecular formula C28H34F3NO7S and a molecular weight of 585.64 g/mol. Its IUPAC name is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate
• PubChem CID: 23399172
• Molecular Formula: C28H34F3NO7S
• Molecular Weight: 585.64 g/mol
• Exact Mass: 585.20
• IUPAC Name: diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate
• SMILES: CCOC(=O)C(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
• InChI: InChI=1S/C28H34F3NO7S/c1-6-37-23(33)27(24(34)38-7-2,32-25(35)39-26(3,4)5)17-9-10-19-13-15-21(16-14-19)40(36)22-12-8-11-20(18-22)28(29,30)31/h8,11-16,18H,6-7,9-10,17H2,1-5H3,(H,32,35)
• InChIKey: DRPJSADVXLCHGA-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 108.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate?

The IUPAC name of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate (CID 23399172) is diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate.

What is the SMILES notation for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate?

The canonical SMILES for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate is CCOC(=O)C(CCCc1ccc(S(=O)c2cccc(C(F)(F)F)c2)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC.

What is the InChIKey of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate?

The InChIKey is DRPJSADVXLCHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3NO7S/c1-6-37-23(33)27(24(34)38-7-2,32-25(35)39-26(3,4)5)17-9-10-19-13-15-21(16-14-19)40(36)22-12-8-11-20(18-22)28(29,30)31/h8,11-16,18H,6-7,9-10,17H2,1-5H3,(H,32,35).

What are the key properties of diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate?

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate has a molecular weight of 585.64 g/mol, XLogP of 5.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-[4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]propyl]propanedioate is sourced from PubChem (CID 23399172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).