[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate

C28H43NO5Si — CID 91268614

About [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate

[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate (PubChem CID 91268614) has the molecular formula C28H43NO5Si and a molecular weight of 501.74 g/mol. Its IUPAC name is [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate.

Molecular Properties

• Compound Name: [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate
• PubChem CID: 91268614
• Molecular Formula: C28H43NO5Si
• Molecular Weight: 501.74 g/mol
• Exact Mass: 501.29
• IUPAC Name: [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate
• SMILES: CCC(=O)Oc1cccc(CC(C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c(CO)c2)c1
• InChI: InChI=1S/C28H43NO5Si/c1-9-26(32)33-23-12-10-11-20(15-23)17-28(5,6)29-18-25(34-35(7,8)27(2,3)4)21-13-14-24(31)22(16-21)19-30/h10-16,25,29-31H,9,17-19H2,1-8H3/t25-/m0/s1
• InChIKey: ZTGOGSIZTVFOHV-VWLOTQADSA-N
• XLogP: 5.87
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.74
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate?

The IUPAC name of [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate (CID 91268614) is [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate.

What is the SMILES notation for [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate?

The canonical SMILES for [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate is CCC(=O)Oc1cccc(CC(C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)c2ccc(O)c(CO)c2)c1.

What is the InChIKey of [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate?

The InChIKey is ZTGOGSIZTVFOHV-VWLOTQADSA-N. The full InChI is InChI=1S/C28H43NO5Si/c1-9-26(32)33-23-12-10-11-20(15-23)17-28(5,6)29-18-25(34-35(7,8)27(2,3)4)21-13-14-24(31)22(16-21)19-30/h10-16,25,29-31H,9,17-19H2,1-8H3/t25-/m0/s1.

What are the key properties of [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate?

[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate has a molecular weight of 501.74 g/mol, XLogP of 5.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl] propanoate is sourced from PubChem (CID 91268614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).