1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one

C27H41NO4Si — CID 71010498

About 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one

1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one (PubChem CID 71010498) has the molecular formula C27H41NO4Si and a molecular weight of 471.71 g/mol. Its IUPAC name is 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one
• PubChem CID: 71010498
• Molecular Formula: C27H41NO4Si
• Molecular Weight: 471.71 g/mol
• Exact Mass: 471.28
• IUPAC Name: 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one
• SMILES: CC(=O)Cc1cccc(CC(C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)c2cc(O)cc(O)c2)c1
• InChI: InChI=1S/C27H41NO4Si/c1-19(29)12-20-10-9-11-21(13-20)17-27(5,6)28-18-25(32-33(7,8)26(2,3)4)22-14-23(30)16-24(31)15-22/h9-11,13-16,25,28,30-31H,12,17-18H2,1-8H3/t25-/m0/s1
• InChIKey: ANXVRMXLUDGJJV-VWLOTQADSA-N
• XLogP: 5.90
• TPSA: 78.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.71
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one?

The IUPAC name of 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one (CID 71010498) is 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one.

What is the SMILES notation for 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one?

The canonical SMILES for 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one is CC(=O)Cc1cccc(CC(C)(C)NC[C@H](O[Si](C)(C)C(C)(C)C)c2cc(O)cc(O)c2)c1.

What is the InChIKey of 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one?

The InChIKey is ANXVRMXLUDGJJV-VWLOTQADSA-N. The full InChI is InChI=1S/C27H41NO4Si/c1-19(29)12-20-10-9-11-21(13-20)17-27(5,6)28-18-25(32-33(7,8)26(2,3)4)22-14-23(30)16-24(31)15-22/h9-11,13-16,25,28,30-31H,12,17-18H2,1-8H3/t25-/m0/s1.

What are the key properties of 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one?

1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one has a molecular weight of 471.71 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(3,5-dihydroxyphenyl)ethyl]amino]-2-methylpropyl]phenyl]propan-2-one is sourced from PubChem (CID 71010498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).