(2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C27H34F5NO6Si — CID 10603524

About (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

(2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 10603524) has the molecular formula C27H34F5NO6Si and a molecular weight of 591.65 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• PubChem CID: 10603524
• Molecular Formula: C27H34F5NO6Si
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.21
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
• SMILES: CN(C(=O)OC(C)(C)C)[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)cc1
• InChI: InChI=1S/C27H34F5NO6Si/c1-26(2,3)38-25(36)33(7)21(24(35)37-23-19(31)17(29)16(28)18(30)20(23)32)22(14-10-12-15(34)13-11-14)39-40(8,9)27(4,5)6/h10-13,21-22,34H,1-9H3/t21-,22-/m0/s1
• InChIKey: HTWUKXUJZNACQE-VXKWHMMOSA-N
• XLogP: 6.99
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 10603524) is (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CN(C(=O)OC(C)(C)C)[C@H](C(=O)Oc1c(F)c(F)c(F)c(F)c1F)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)cc1.

What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

The InChIKey is HTWUKXUJZNACQE-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H34F5NO6Si/c1-26(2,3)38-25(36)33(7)21(24(35)37-23-19(31)17(29)16(28)18(30)20(23)32)22(14-10-12-15(34)13-11-14)39-40(8,9)27(4,5)6/h10-13,21-22,34H,1-9H3/t21-,22-/m0/s1.

What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?

(2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 591.65 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluorophenyl) (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 10603524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).