(2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid

C36H39F3O5Si — CID 66838993

About (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid

(2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid (PubChem CID 66838993) has the molecular formula C36H39F3O5Si and a molecular weight of 636.78 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid
• PubChem CID: 66838993
• Molecular Formula: C36H39F3O5Si
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.25
• IUPAC Name: (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid
• SMILES: COCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@](Cc1ccccc1)(C(=O)O)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C36H39F3O5Si/c1-35(2,3)45(28-16-10-6-11-17-28,29-18-12-7-13-19-29)44-21-20-32(43-25-42-4)36(34(40)41,24-26-14-8-5-9-15-26)27-22-30(37)33(39)31(38)23-27/h5-19,22-23,32H,20-21,24-25H2,1-4H3,(H,40,41)/t32-,36+/m1/s1
• InChIKey: QDAXETWUPINQAT-KUFVUHJUSA-N
• XLogP: 6.62
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?

The IUPAC name of (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid (CID 66838993) is (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid.

What is the SMILES notation for (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?

The canonical SMILES for (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid is COCO[C@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@](Cc1ccccc1)(C(=O)O)c1cc(F)c(F)c(F)c1.

What is the InChIKey of (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?

The InChIKey is QDAXETWUPINQAT-KUFVUHJUSA-N. The full InChI is InChI=1S/C36H39F3O5Si/c1-35(2,3)45(28-16-10-6-11-17-28,29-18-12-7-13-19-29)44-21-20-32(43-25-42-4)36(34(40)41,24-26-14-8-5-9-15-26)27-22-30(37)33(39)31(38)23-27/h5-19,22-23,32H,20-21,24-25H2,1-4H3,(H,40,41)/t32-,36+/m1/s1.

What are the key properties of (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid?

(2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid has a molecular weight of 636.78 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxy)-2-(3,4,5-trifluorophenyl)pentanoic acid is sourced from PubChem (CID 66838993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).