[(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate

C25H29F4NO5 — CID 167158536

About [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate

[(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate (PubChem CID 167158536) has the molecular formula C25H29F4NO5 and a molecular weight of 499.50 g/mol. Its IUPAC name is [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
• PubChem CID: 167158536
• Molecular Formula: C25H29F4NO5
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.20
• IUPAC Name: [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
• SMILES: CN[C@@H](CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OCc1cccc(C)c1
• InChI: InChI=1S/C25H29F4NO5/c1-16-6-5-7-18(12-16)15-33-23(32)21(34-22(31)20(30-4)14-24(2,3)26)13-17-8-10-19(11-9-17)35-25(27,28)29/h5-12,20-21,30H,13-15H2,1-4H3/t20-,21-/m0/s1
• InChIKey: KSAKGVHBUFUBTD-SFTDATJTSA-N
• XLogP: 4.82
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

The IUPAC name of [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate (CID 167158536) is [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate.

What is the SMILES notation for [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

The canonical SMILES for [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate is CN[C@@H](CC(C)(C)F)C(=O)O[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)OCc1cccc(C)c1.

What is the InChIKey of [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

The InChIKey is KSAKGVHBUFUBTD-SFTDATJTSA-N. The full InChI is InChI=1S/C25H29F4NO5/c1-16-6-5-7-18(12-16)15-33-23(32)21(34-22(31)20(30-4)14-24(2,3)26)13-17-8-10-19(11-9-17)35-25(27,28)29/h5-12,20-21,30H,13-15H2,1-4H3/t20-,21-/m0/s1.

What are the key properties of [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate?

[(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate has a molecular weight of 499.50 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate is sourced from PubChem (CID 167158536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).