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

C48H94N2O4Si2 — CID 171814466

IUPAC3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCCCCCCCC(CN(CCCOC(=O)[C@@H](N)Cc1ccccc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H94N2O4Si2/c1-13-15-17-19-21-23-25-30-35-43(53-55(9,10)47(3,4)5)40-50(37-32-38-52-46(51)45(49)39-42-33-28-27-29-34-42)41-44(54-56(11,12)48(6,7)8)36-31-26-24-22-20-18-16-14-2/h27-29,33-34,43-45H,13-26,30-32,35-41,49H2,1-12H3/t43?,44?,45-/m0/s1
InChIKeyZUXLKLYSOWEBKD-ZWTXWKRYSA-N
MW819.46 g/mol
LogP13.63
Rot. Bonds33

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

3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate (PubChem CID 171814466) has the molecular formula C48H94N2O4Si2 and a molecular weight of 819.46 g/mol. Its IUPAC name is 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate.

Molecular Properties

Compound Name3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate
PubChem CID171814466
Molecular FormulaC48H94N2O4Si2
Molecular Weight819.46 g/mol
Exact Mass818.68
IUPAC Name3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate
SMILESCCCCCCCCCCC(CN(CCCOC(=O)[C@@H](N)Cc1ccccc1)CC(CCCCCCCCCC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C48H94N2O4Si2/c1-13-15-17-19-21-23-25-30-35-43(53-55(9,10)47(3,4)5)40-50(37-32-38-52-46(51)45(49)39-42-33-28-27-29-34-42)41-44(54-56(11,12)48(6,7)8)36-31-26-24-22-20-18-16-14-2/h27-29,33-34,43-45H,13-26,30-32,35-41,49H2,1-12H3/t43?,44?,45-/m0/s1
InChIKeyZUXLKLYSOWEBKD-ZWTXWKRYSA-N
XLogP13.63
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.46
LogP ≤ 513.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-4-phenylbutanoate
CID 171814486
benzyl 6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoate
CID 140916959
ethane;hexyl 2-amino-3-phenylpropanoate
CID 162724773
2-[tert-butyl(dimethyl)silyl]oxy-N-[2-[tert-butyl(dimethyl)silyl]oxydecyl]-N-(5-trityloxypentyl)decan-1-amine
CID 171814705
docosyl (2S)-2-amino-3-phenylpropanoate
CID 139923900
6-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]-2-hydroxyhexanoic acid
CID 140916956
[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]-[(2R)-2-trimethylsilyloxydodecyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl] 2-methyl-6-[[(2R)-2-methyldodecyl]-[(2R)-2-trimethylsilyloxydodecyl]amino]hexanoate
CID 159720802
butyl (2S)-2-amino-3-phenylpropanoate
CID 11402655
[6-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]-[(2R)-2-hydroxydodecyl]amino]-1-oxo-1-phenylmethoxyhexan-2-yl] 6-[[(2R)-2-hydroxydodecyl]-[(2R)-2-methyldodecyl]amino]-2-methylhexanoate
CID 159720800
(2S)-2-[3-[bis[(2S)-2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 178066817
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propane-1-thiol
CID 172557041
[4-[(E)-3-[3-(dimethylamino)propoxy]-3-oxoprop-1-enyl]phenyl] 4-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]butanoate
CID 168740856

Frequently Asked Questions

What is the IUPAC name of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate?
The IUPAC name of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate (CID 171814466) is 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate.
What is the SMILES notation for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate?
The canonical SMILES for 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate is CCCCCCCCCCC(CN(CCCOC(=O)[C@@H](N)Cc1ccccc1)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-3-phenylpropanoate?
The InChIKey is ZUXLKLYSOWEBKD-ZWTXWKRYSA-N. The full InChI is InChI=1S/C48H94N2O4Si2/c1-13-15-17-19-21-23-25-30-35-43(53-55(9,10)47(3,4)5)40-50(37-32-38-52-46(51)45(49)39-42-33-28-27-29-34-42)41-44(54-56(11,12)48(6,7)8)36-31-26-24-22-20-18-16-14-2/h27-29,33-34,43-45H,13-26,30-32,35-41,49H2,1-12H3/t43?,44?,45-/m0/s1.
What are the key properties of 3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate?
3-[bis[2-[tert-butyl(dimethyl)silyl]oxydodecyl]amino]propyl (2S)-2-amino-3-phenylpropanoate has a molecular weight of 819.46 g/mol, XLogP of 13.63, 33 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-3-phenylpropanoate is sourced from PubChem (CID 171814466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).