tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate

C30H45NO4Si — CID 54299547

IUPACtert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](C=O)Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H45NO4Si/c1-29(2,3)34-28(33)31-26(20-24-17-13-10-14-18-24)27(35-36(7,8)30(4,5)6)21-25(22-32)19-23-15-11-9-12-16-23/h9-18,22,25-27H,19-21H2,1-8H3,(H,31,33)/t25-,26+,27+/m1/s1
InChIKeyNJVWJYXSQRAUQQ-PVHODMMVSA-N
MW511.78 g/mol
LogP6.96
Rot. Bonds11

About tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate

tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54299547) has the molecular formula C30H45NO4Si and a molecular weight of 511.78 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
PubChem CID54299547
Molecular FormulaC30H45NO4Si
Molecular Weight511.78 g/mol
Exact Mass511.31
IUPAC Nametert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](C=O)Cc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H45NO4Si/c1-29(2,3)34-28(33)31-26(20-24-17-13-10-14-18-24)27(35-36(7,8)30(4,5)6)21-25(22-32)19-23-15-11-9-12-16-23/h9-18,22,25-27H,19-21H2,1-8H3,(H,31,33)/t25-,26+,27+/m1/s1
InChIKeyNJVWJYXSQRAUQQ-PVHODMMVSA-N
XLogP6.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.78
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54299547) is tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](C[C@H](C=O)Cc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is NJVWJYXSQRAUQQ-PVHODMMVSA-N. The full InChI is InChI=1S/C30H45NO4Si/c1-29(2,3)34-28(33)31-26(20-24-17-13-10-14-18-24)27(35-36(7,8)30(4,5)6)21-25(22-32)19-23-15-11-9-12-16-23/h9-18,22,25-27H,19-21H2,1-8H3,(H,31,33)/t25-,26+,27+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 511.78 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5R)-5-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54299547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).