tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate

C30H45NO5Si — CID 173341971

IUPACtert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate
SMILESCC([C@H](C[C@@](N)(Cc1ccccc1)C(=O)OO[SiH3])[C@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-21(28(2,3)4)25(20-30(31,27(33)35-36-37)19-23-16-12-9-13-17-23)24(26(32)34-29(5,6)7)18-22-14-10-8-11-15-22/h8-17,21,24-25H,18-20,31H2,1-7,37H3/t21?,24-,25-,30-/m0/s1
InChIKeyLLJJLISMMFNLAY-PIJRDUKDSA-N
MW527.78 g/mol
LogP4.57
Rot. Bonds11

About tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate

tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate (PubChem CID 173341971) has the molecular formula C30H45NO5Si and a molecular weight of 527.78 g/mol. Its IUPAC name is tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate
PubChem CID173341971
Molecular FormulaC30H45NO5Si
Molecular Weight527.78 g/mol
Exact Mass527.31
IUPAC Nametert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate
SMILESCC([C@H](C[C@@](N)(Cc1ccccc1)C(=O)OO[SiH3])[C@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H45NO5Si/c1-21(28(2,3)4)25(20-30(31,27(33)35-36-37)19-23-16-12-9-13-17-23)24(26(32)34-29(5,6)7)18-22-14-10-8-11-15-22/h8-17,21,24-25H,18-20,31H2,1-7,37H3/t21?,24-,25-,30-/m0/s1
InChIKeyLLJJLISMMFNLAY-PIJRDUKDSA-N
XLogP4.57
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.78
LogP ≤ 54.57
H-Bond Donors ≤ 51
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'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
2,6-diamino-6-benzyl-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 141197192
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
(2R,4S,5S)-2-amino-5-benzyl-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2-methylpropan-2-yl)oxy]-2-(2-methylpropyl)-6-oxohexanoic acid
CID 154445818
tert-butyl (2S)-2-amino-2-benzyl-5-chloropentanoate
CID 46854505
(2S)-2-benzyl-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]octanoic acid
CID 118499272
(2-methylpropan-2-yl)oxycarbonyl 2-amino-2-benzyl-3-phenylpropanoate
CID 19011409
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate?
The IUPAC name of tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate (CID 173341971) is tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate.
What is the SMILES notation for tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate?
The canonical SMILES for tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate is CC([C@H](C[C@@](N)(Cc1ccccc1)C(=O)OO[SiH3])[C@H](Cc1ccccc1)C(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate?
The InChIKey is LLJJLISMMFNLAY-PIJRDUKDSA-N. The full InChI is InChI=1S/C30H45NO5Si/c1-21(28(2,3)4)25(20-30(31,27(33)35-36-37)19-23-16-12-9-13-17-23)24(26(32)34-29(5,6)7)18-22-14-10-8-11-15-22/h8-17,21,24-25H,18-20,31H2,1-7,37H3/t21?,24-,25-,30-/m0/s1.
What are the key properties of tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate?
tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate has a molecular weight of 527.78 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5R)-5-amino-2,5-dibenzyl-3-(3,3-dimethylbutan-2-yl)-6-oxo-6-silylperoxyhexanoate is sourced from PubChem (CID 173341971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).