benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate

C28H49NO5Si2 — CID 13104634

IUPACbenzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C28H49NO5Si2/c1-20(34-36(10,11)28(5,6)7)25-23(29(26(25)32)35(8,9)27(2,3)4)17-22(30)18-24(31)33-19-21-15-13-12-14-16-21/h12-16,20,22-23,25,30H,17-19H2,1-11H3/t20-,22?,23-,25-/m1/s1
InChIKeyDAVATIRBUNLDFU-WKVNTCTASA-N
MW535.87 g/mol
LogP6.11
Rot. Bonds10

About benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate

benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate (PubChem CID 13104634) has the molecular formula C28H49NO5Si2 and a molecular weight of 535.87 g/mol. Its IUPAC name is benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate.

Molecular Properties

Compound Namebenzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
PubChem CID13104634
Molecular FormulaC28H49NO5Si2
Molecular Weight535.87 g/mol
Exact Mass535.31
IUPAC Namebenzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(=O)OCc1ccccc1
InChIInChI=1S/C28H49NO5Si2/c1-20(34-36(10,11)28(5,6)7)25-23(29(26(25)32)35(8,9)27(2,3)4)17-22(30)18-24(31)33-19-21-15-13-12-14-16-21/h12-16,20,22-23,25,30H,17-19H2,1-11H3/t20-,22?,23-,25-/m1/s1
InChIKeyDAVATIRBUNLDFU-WKVNTCTASA-N
XLogP6.11
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.87
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate?
The IUPAC name of benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate (CID 13104634) is benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate.
What is the SMILES notation for benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate?
The canonical SMILES for benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1CC(O)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate?
The InChIKey is DAVATIRBUNLDFU-WKVNTCTASA-N. The full InChI is InChI=1S/C28H49NO5Si2/c1-20(34-36(10,11)28(5,6)7)25-23(29(26(25)32)35(8,9)27(2,3)4)17-22(30)18-24(31)33-19-21-15-13-12-14-16-21/h12-16,20,22-23,25,30H,17-19H2,1-11H3/t20-,22?,23-,25-/m1/s1.
What are the key properties of benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate?
benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate has a molecular weight of 535.87 g/mol, XLogP of 6.11, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate is sourced from PubChem (CID 13104634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).