tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C33H44BF3N2O9 — CID 178056769

About tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 178056769) has the molecular formula C33H44BF3N2O9 and a molecular weight of 680.53 g/mol. Its IUPAC name is tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 178056769
• Molecular Formula: C33H44BF3N2O9
• Molecular Weight: 680.53 g/mol
• Exact Mass: 680.31
• IUPAC Name: tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COc1cc(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2OC(F)(F)F)ccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H44BF3N2O9/c1-29(2,3)45-27(41)23(39-28(42)46-30(4,5)6)16-19-12-14-21(18-25(19)43-11)38-26(40)22-17-20(13-15-24(22)44-33(35,36)37)34-47-31(7,8)32(9,10)48-34/h12-15,17-18,23H,16H2,1-11H3,(H,38,40)(H,39,42)/t23-/m0/s1
• InChIKey: LYRRCIMCIWPKBN-QHCPKHFHSA-N
• XLogP: 5.92
• TPSA: 130.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 178056769) is tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COc1cc(NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)ccc2OC(F)(F)F)ccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is LYRRCIMCIWPKBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H44BF3N2O9/c1-29(2,3)45-27(41)23(39-28(42)46-30(4,5)6)16-19-12-14-21(18-25(19)43-11)38-26(40)22-17-20(13-15-24(22)44-33(35,36)37)34-47-31(7,8)32(9,10)48-34/h12-15,17-18,23H,16H2,1-11H3,(H,38,40)(H,39,42)/t23-/m0/s1.

What are the key properties of tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 680.53 g/mol, XLogP of 5.92, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-3-[2-methoxy-4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)benzoyl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 178056769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).