methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate

C27H28F3NO6 — CID 177030777

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate (PubChem CID 177030777) has the molecular formula C27H28F3NO6 and a molecular weight of 519.52 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate
• PubChem CID: 177030777
• Molecular Formula: C27H28F3NO6
• Molecular Weight: 519.52 g/mol
• Exact Mass: 519.19
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1cccc(C/C(C=O)=C(/c2cccc(C=O)c2)C(F)(F)F)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H28F3NO6/c1-26(2,3)37-25(35)31-22(24(34)36-4)14-18-8-5-7-17(11-18)12-21(16-33)23(27(28,29)30)20-10-6-9-19(13-20)15-32/h5-11,13,15-16,22H,12,14H2,1-4H3,(H,31,35)/b23-21+/t22-/m0/s1
• InChIKey: YMYDRWFFUYLOJL-MOBKVPTQSA-N
• XLogP: 4.87
• TPSA: 98.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.52
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate (CID 177030777) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate is COC(=O)[C@H](Cc1cccc(C/C(C=O)=C(/c2cccc(C=O)c2)C(F)(F)F)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate?

The InChIKey is YMYDRWFFUYLOJL-MOBKVPTQSA-N. The full InChI is InChI=1S/C27H28F3NO6/c1-26(2,3)37-25(35)31-22(24(34)36-4)14-18-8-5-7-17(11-18)12-21(16-33)23(27(28,29)30)20-10-6-9-19(13-20)15-32/h5-11,13,15-16,22H,12,14H2,1-4H3,(H,31,35)/b23-21+/t22-/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate has a molecular weight of 519.52 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(E)-4,4,4-trifluoro-2-formyl-3-(3-formylphenyl)but-2-enyl]phenyl]propanoate is sourced from PubChem (CID 177030777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).