tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate

C28H34F4N2O7 — CID 172569367

About tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate

tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate (PubChem CID 172569367) has the molecular formula C28H34F4N2O7 and a molecular weight of 586.58 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
• PubChem CID: 172569367
• Molecular Formula: C28H34F4N2O7
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.23
• IUPAC Name: tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1F
• InChI: InChI=1S/C28H34F4N2O7/c1-26(2,3)40-24(37)21(17-13-10-14-19(20(17)29)39-28(30,31)32)34-23(36)22(35)18(15-16-11-8-7-9-12-16)33-25(38)41-27(4,5)6/h7-14,18,21-22,35H,15H2,1-6H3,(H,33,38)(H,34,36)
• InChIKey: OKFLVQIXMBDCQR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate (CID 172569367) is tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C(O)C(=O)NC(C(=O)OC(C)(C)C)c1cccc(OC(F)(F)F)c1F.

What is the InChIKey of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?

The InChIKey is OKFLVQIXMBDCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F4N2O7/c1-26(2,3)40-24(37)21(17-13-10-14-19(20(17)29)39-28(30,31)32)34-23(36)22(35)18(15-16-11-8-7-9-12-16)33-25(38)41-27(4,5)6/h7-14,18,21-22,35H,15H2,1-6H3,(H,33,38)(H,34,36).

What are the key properties of tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate?

tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate has a molecular weight of 586.58 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-fluoro-3-(trifluoromethoxy)phenyl]-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetate is sourced from PubChem (CID 172569367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).