benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

C37H44N2O6Si — CID 102230944

IUPACbenzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H44N2O6Si/c1-29(26-45-46(37(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33)34(25-40)39(36(42)44-28-31-19-11-6-12-20-31)38-35(41)43-27-30-17-9-5-10-18-30/h5-24,29,34,40H,25-28H2,1-4H3,(H,38,41)/t29?,34-/m1/s1
InChIKeyHMMCZIWBZRLXDV-VWERDZHISA-N
MW640.85 g/mol
LogP6.04
Rot. Bonds12

About benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate

benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (PubChem CID 102230944) has the molecular formula C37H44N2O6Si and a molecular weight of 640.85 g/mol. Its IUPAC name is benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
PubChem CID102230944
Molecular FormulaC37H44N2O6Si
Molecular Weight640.85 g/mol
Exact Mass640.30
IUPAC Namebenzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
SMILESCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C37H44N2O6Si/c1-29(26-45-46(37(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33)34(25-40)39(36(42)44-28-31-19-11-6-12-20-31)38-35(41)43-27-30-17-9-5-10-18-30/h5-24,29,34,40H,25-28H2,1-4H3,(H,38,41)/t29?,34-/m1/s1
InChIKeyHMMCZIWBZRLXDV-VWERDZHISA-N
XLogP6.04
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.85
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 102230942
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135014421
(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 158253839
benzyl N-(6-hydroxy-2-methylhexan-3-yl)-N-(phenylmethoxycarbonylamino)carbamate
CID 102125378
benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138977333
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbutane-1,2-diol
CID 10904444
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
benzyl N-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 58777440

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The IUPAC name of benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate (CID 102230944) is benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The canonical SMILES for benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H](CO)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
The InChIKey is HMMCZIWBZRLXDV-VWERDZHISA-N. The full InChI is InChI=1S/C37H44N2O6Si/c1-29(26-45-46(37(2,3)4,32-21-13-7-14-22-32)33-23-15-8-16-24-33)34(25-40)39(36(42)44-28-31-19-11-6-12-20-31)38-35(41)43-27-30-17-9-5-10-18-30/h5-24,29,34,40H,25-28H2,1-4H3,(H,38,41)/t29?,34-/m1/s1.
What are the key properties of benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate?
benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate has a molecular weight of 640.85 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-3-methylbutan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate is sourced from PubChem (CID 102230944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).