tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate

C31H41NO4Si — CID 146170112

IUPACtert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H41NO4Si/c1-30(2,3)36-29(34)32-27(22-24-16-10-7-11-17-24)28(33)23-35-37(31(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28,33H,22-23H2,1-6H3,(H,32,34)/t27-,28-/m1/s1
InChIKeyZHPXUGRWPXDUQO-VSGBNLITSA-N
MW519.76 g/mol
LogP5.06
Rot. Bonds9

About tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 146170112) has the molecular formula C31H41NO4Si and a molecular weight of 519.76 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID146170112
Molecular FormulaC31H41NO4Si
Molecular Weight519.76 g/mol
Exact Mass519.28
IUPAC Nametert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C31H41NO4Si/c1-30(2,3)36-29(34)32-27(22-24-16-10-7-11-17-24)28(33)23-35-37(31(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28,33H,22-23H2,1-6H3,(H,32,34)/t27-,28-/m1/s1
InChIKeyZHPXUGRWPXDUQO-VSGBNLITSA-N
XLogP5.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 146170112) is tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is ZHPXUGRWPXDUQO-VSGBNLITSA-N. The full InChI is InChI=1S/C31H41NO4Si/c1-30(2,3)36-29(34)32-27(22-24-16-10-7-11-17-24)28(33)23-35-37(31(4,5)6,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21,27-28,33H,22-23H2,1-6H3,(H,32,34)/t27-,28-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 519.76 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 146170112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).