benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate

C25H33NO2Si — CID 90210580

IUPACbenzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate
SMILESCc1cc(C#C[Si](C)(C)C)cc(CCC[C@H](C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H33NO2Si/c1-20-16-23(18-24(17-20)14-15-29(3,4)5)13-9-10-21(2)26-25(27)28-19-22-11-7-6-8-12-22/h6-8,11-12,16-18,21H,9-10,13,19H2,1-5H3,(H,26,27)/t21-/m0/s1
InChIKeyLVDUSUUHXKFPRD-NRFANRHFSA-N
MW407.63 g/mol
LogP5.86
Rot. Bonds7

About benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate

benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate (PubChem CID 90210580) has the molecular formula C25H33NO2Si and a molecular weight of 407.63 g/mol. Its IUPAC name is benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate
PubChem CID90210580
Molecular FormulaC25H33NO2Si
Molecular Weight407.63 g/mol
Exact Mass407.23
IUPAC Namebenzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate
SMILESCc1cc(C#C[Si](C)(C)C)cc(CCC[C@H](C)NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C25H33NO2Si/c1-20-16-23(18-24(17-20)14-15-29(3,4)5)13-9-10-21(2)26-25(27)28-19-22-11-7-6-8-12-22/h6-8,11-12,16-18,21H,9-10,13,19H2,1-5H3,(H,26,27)/t21-/m0/s1
InChIKeyLVDUSUUHXKFPRD-NRFANRHFSA-N
XLogP5.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate (CID 90210580) is benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate is Cc1cc(C#C[Si](C)(C)C)cc(CCC[C@H](C)NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate?
The InChIKey is LVDUSUUHXKFPRD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H33NO2Si/c1-20-16-23(18-24(17-20)14-15-29(3,4)5)13-9-10-21(2)26-25(27)28-19-22-11-7-6-8-12-22/h6-8,11-12,16-18,21H,9-10,13,19H2,1-5H3,(H,26,27)/t21-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate has a molecular weight of 407.63 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-[3-methyl-5-(2-trimethylsilylethynyl)phenyl]pentan-2-yl]carbamate is sourced from PubChem (CID 90210580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).