ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C26H37F4NO6 — CID 58240590

About ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 58240590) has the molecular formula C26H37F4NO6 and a molecular weight of 534.58 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• PubChem CID: 58240590
• Molecular Formula: C26H37F4NO6
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.26
• IUPAC Name: ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C[C@H](Cc1cc(C(F)(F)F)ccc1[18F])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H37F4NO6/c1-23(2,3)35-20(32)16(12-15-13-17(26(28,29)30)10-11-18(15)27)14-19(21(33)36-24(4,5)6)31-22(34)37-25(7,8)9/h10-11,13,16,19H,12,14H2,1-9H3,(H,31,34)/t16-,19-/m0/s1/i27-1
• InChIKey: MINLAJJLDLTBSM-FJYCJARFSA-N
• XLogP: 5.97
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 58240590) is ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CC(C)(C)OC(=O)N[C@@H](C[C@H](Cc1cc(C(F)(F)F)ccc1[18F])C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

The InChIKey is MINLAJJLDLTBSM-FJYCJARFSA-N. The full InChI is InChI=1S/C26H37F4NO6/c1-23(2,3)35-20(32)16(12-15-13-17(26(28,29)30)10-11-18(15)27)14-19(21(33)36-24(4,5)6)31-22(34)37-25(7,8)9/h10-11,13,16,19H,12,14H2,1-9H3,(H,31,34)/t16-,19-/m0/s1/i27-1.

What are the key properties of ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?

ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 534.58 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S,4S)-2-[[2-(18F)fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 58240590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).