benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate

C22H31N3O3SSi — CID 140683989

IUPACbenzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCc2cnc(N)s2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31N3O3SSi/c1-22(2,3)30(4,5)25-18(20(27)28-14-15-9-7-6-8-10-15)17(19(25)26)12-11-16-13-24-21(23)29-16/h6-10,13,17-18H,11-12,14H2,1-5H3,(H2,23,24)/t17-,18+/m1/s1
InChIKeyLBRKHOXQJZXTDB-MSOLQXFVSA-N
MW445.66 g/mol
LogP4.23
Rot. Bonds7

About benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate

benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate (PubChem CID 140683989) has the molecular formula C22H31N3O3SSi and a molecular weight of 445.66 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
PubChem CID140683989
Molecular FormulaC22H31N3O3SSi
Molecular Weight445.66 g/mol
Exact Mass445.19
IUPAC Namebenzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
SMILESCC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCc2cnc(N)s2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31N3O3SSi/c1-22(2,3)30(4,5)25-18(20(27)28-14-15-9-7-6-8-10-15)17(19(25)26)12-11-16-13-24-21(23)29-16/h6-10,13,17-18H,11-12,14H2,1-5H3,(H2,23,24)/t17-,18+/m1/s1
InChIKeyLBRKHOXQJZXTDB-MSOLQXFVSA-N
XLogP4.23
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.66
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
CID 159255016
benzyl 3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylate
CID 123299686
benzyl (2S)-3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]methyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
CID 70878650
3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxo-1-(1-phenylethylamino)azetidine-2-carboxylic acid
CID 123214201
(2S,3R)-1-(1-aminoethenyl)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-4-oxoazetidine-2-carboxylic acid
CID 147889258
benzyl (2S)-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-methyl-4-oxoazetidin-3-yl]oxy-4-methylsulfanylbutanoate
CID 102123621
cyclohexa-1,3-dien-5-yn-1-ylmethyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-4-oxo-3-(4-oxobutyl)azetidine-2-carboxylate
CID 174178750
benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
CID 123433982
benzyl (2S,3R)-3-[2-[4-(iodomethyl)phenyl]ethyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 163884229
benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
CID 157265009
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate (CID 140683989) is benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate is CC(C)(C)[Si](C)(C)N1C(=O)[C@H](CCc2cnc(N)s2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is LBRKHOXQJZXTDB-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H31N3O3SSi/c1-22(2,3)30(4,5)25-18(20(27)28-14-15-9-7-6-8-10-15)17(19(25)26)12-11-16-13-24-21(23)29-16/h6-10,13,17-18H,11-12,14H2,1-5H3,(H2,23,24)/t17-,18+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate?
benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 445.66 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 140683989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).