3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate

C49H96N2O4Si2 — CID 171814486

About 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate

3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate (PubChem CID 171814486) has the molecular formula C49H96N2O4Si2 and a molecular weight of 833.49 g/mol. Its IUPAC name is 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

• Compound Name: 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate
• PubChem CID: 171814486
• Molecular Formula: C49H96N2O4Si2
• Molecular Weight: 833.49 g/mol
• Exact Mass: 832.69
• IUPAC Name: 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate
• SMILES: CCCCCCCCCCC(CN(CCCOC(=O)[C@@H](N)CCc1ccccc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C49H96N2O4Si2/c1-13-15-17-19-21-23-25-30-35-44(54-56(9,10)48(3,4)5)41-51(39-32-40-53-47(52)46(50)38-37-43-33-28-27-29-34-43)42-45(55-57(11,12)49(6,7)8)36-31-26-24-22-20-18-16-14-2/h27-29,33-34,44-46H,13-26,30-32,35-42,50H2,1-12H3/t44?,45?,46-/m0/s1
• InChIKey: JRPJQRFSHQMILS-DZJLPJKCSA-N
• XLogP: 14.02
• TPSA: 74.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.49
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate?

The IUPAC name of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate (CID 171814486) is 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate.

What is the SMILES notation for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate?

The canonical SMILES for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate is CCCCCCCCCCC(CN(CCCOC(=O)[C@@H](N)CCc1ccccc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate?

The InChIKey is JRPJQRFSHQMILS-DZJLPJKCSA-N. The full InChI is InChI=1S/C49H96N2O4Si2/c1-13-15-17-19-21-23-25-30-35-44(54-56(9,10)48(3,4)5)41-51(39-32-40-53-47(52)46(50)38-37-43-33-28-27-29-34-43)42-45(55-57(11,12)49(6,7)8)36-31-26-24-22-20-18-16-14-2/h27-29,33-34,44-46H,13-26,30-32,35-42,50H2,1-12H3/t44?,45?,46-/m0/s1.

What are the key properties of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate?

3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 833.49 g/mol, XLogP of 14.02, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 171814486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).