tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate

C36H49NO3Si — CID 87091226

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1C(C)(C)C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H49NO3Si/c1-34(2,3)30-23-22-29(40-41(10,11)36(7,8)9)24-28(30)25-31(33(38)39-35(4,5)6)37-32(26-18-14-12-15-19-26)27-20-16-13-17-21-27/h12-24,31H,25H2,1-11H3/t31-/m0/s1
InChIKeyUTGMUXWCZWDTFT-HKBQPEDESA-N
MW571.88 g/mol
LogP9.16
Rot. Bonds8

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate (PubChem CID 87091226) has the molecular formula C36H49NO3Si and a molecular weight of 571.88 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate
PubChem CID87091226
Molecular FormulaC36H49NO3Si
Molecular Weight571.88 g/mol
Exact Mass571.35
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1C(C)(C)C)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H49NO3Si/c1-34(2,3)30-23-22-29(40-41(10,11)36(7,8)9)24-28(30)25-31(33(38)39-35(4,5)6)37-32(26-18-14-12-15-19-26)27-20-16-13-17-21-27/h12-24,31H,25H2,1-11H3/t31-/m0/s1
InChIKeyUTGMUXWCZWDTFT-HKBQPEDESA-N
XLogP9.16
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.88
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate (CID 87091226) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate is CC(C)(C)OC(=O)[C@H](Cc1cc(O[Si](C)(C)C(C)(C)C)ccc1C(C)(C)C)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
The InChIKey is UTGMUXWCZWDTFT-HKBQPEDESA-N. The full InChI is InChI=1S/C36H49NO3Si/c1-34(2,3)30-23-22-29(40-41(10,11)36(7,8)9)24-28(30)25-31(33(38)39-35(4,5)6)37-32(26-18-14-12-15-19-26)27-20-16-13-17-21-27/h12-24,31H,25H2,1-11H3/t31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate has a molecular weight of 571.88 g/mol, XLogP of 9.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-[2-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxyphenyl]propanoate is sourced from PubChem (CID 87091226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).