ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

C24H25F4NO5 — CID 135055964

About ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 135055964) has the molecular formula C24H25F4NO5 and a molecular weight of 483.46 g/mol. Its IUPAC name is ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
• PubChem CID: 135055964
• Molecular Formula: C24H25F4NO5
• Molecular Weight: 483.46 g/mol
• Exact Mass: 483.17
• IUPAC Name: ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
• SMILES: CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H25F4NO5/c1-5-33-20(31)23(25,19(30)16-9-7-6-8-10-16)18(29-21(32)34-22(2,3)4)15-11-13-17(14-12-15)24(26,27)28/h6-14,18H,5H2,1-4H3,(H,29,32)/t18-,23-/m0/s1
• InChIKey: IFTSZAUHYORBTB-MBSDFSHPSA-N
• XLogP: 5.43
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.46
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?

The IUPAC name of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 135055964) is ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.

What is the SMILES notation for ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?

The canonical SMILES for ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is CCOC(=O)[C@@](F)(C(=O)c1ccccc1)[C@@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?

The InChIKey is IFTSZAUHYORBTB-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H25F4NO5/c1-5-33-20(31)23(25,19(30)16-9-7-6-8-10-16)18(29-21(32)34-22(2,3)4)15-11-13-17(14-12-15)24(26,27)28/h6-14,18H,5H2,1-4H3,(H,29,32)/t18-,23-/m0/s1.

What are the key properties of ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?

ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 483.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S,3S)-2-benzoyl-2-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 135055964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).