benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate

C22H35NO4SSi — CID 102123621

IUPACbenzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate
SMILESCSCC[C@H](O[C@@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]1C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO4SSi/c1-16-19(20(24)23(16)29(6,7)22(2,3)4)27-18(13-14-28-5)21(25)26-15-17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3/t16-,18-,19-/m0/s1
InChIKeyQWILAFROXGEOQD-WDSOQIARSA-N
MW437.68 g/mol
LogP4.47
Rot. Bonds9

About benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate

benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate (PubChem CID 102123621) has the molecular formula C22H35NO4SSi and a molecular weight of 437.68 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate
PubChem CID102123621
Molecular FormulaC22H35NO4SSi
Molecular Weight437.68 g/mol
Exact Mass437.21
IUPAC Namebenzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate
SMILESCSCC[C@H](O[C@@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]1C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H35NO4SSi/c1-16-19(20(24)23(16)29(6,7)22(2,3)4)27-18(13-14-28-5)21(25)26-15-17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3/t16-,18-,19-/m0/s1
InChIKeyQWILAFROXGEOQD-WDSOQIARSA-N
XLogP4.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
CID 15392000
benzyl (2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoate
CID 102123620
benzyl (2S)-3-(1,3-benzothiazol-2-yl)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxypropanoate
CID 102123619
benzyl (2S)-2-[[(2S)-2-[(2S,3S)-2-[(2S)-butan-2-yl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-3-yl]oxy-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonylamino]amino]-4-methylpentanoate
CID 102092138
benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
CID 140683989
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoate
CID 11645794
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719
benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
CID 159255016
benzyl N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl (E)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]but-2-enoate
CID 70489460

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate?
The IUPAC name of benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate (CID 102123621) is benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate?
The canonical SMILES for benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate is CSCC[C@H](O[C@@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@H]1C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate?
The InChIKey is QWILAFROXGEOQD-WDSOQIARSA-N. The full InChI is InChI=1S/C22H35NO4SSi/c1-16-19(20(24)23(16)29(6,7)22(2,3)4)27-18(13-14-28-5)21(25)26-15-17-11-9-8-10-12-17/h8-12,16,18-19H,13-15H2,1-7H3/t16-,18-,19-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate?
benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate has a molecular weight of 437.68 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate is sourced from PubChem (CID 102123621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).