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

C22H31N3O3SSi — CID 159255016

IUPACbenzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCNc1ncc(C[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C22H31N3O3SSi/c1-22(2,3)30(5,6)25-18(20(27)28-14-15-10-8-7-9-11-15)17(19(25)26)12-16-13-24-21(23-4)29-16/h7-11,13,17-18H,12,14H2,1-6H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyKVTZTLPTYSMACR-MSOLQXFVSA-N
MW445.66 g/mol
LogP4.30
Rot. Bonds7

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

benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate (PubChem CID 159255016) has the molecular formula C22H31N3O3SSi and a molecular weight of 445.66 g/mol. Its IUPAC name is benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
PubChem CID159255016
Molecular FormulaC22H31N3O3SSi
Molecular Weight445.66 g/mol
Exact Mass445.19
IUPAC Namebenzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
SMILESCNc1ncc(C[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)s1
InChIInChI=1S/C22H31N3O3SSi/c1-22(2,3)30(5,6)25-18(20(27)28-14-15-10-8-7-9-11-15)17(19(25)26)12-16-13-24-21(23-4)29-16/h7-11,13,17-18H,12,14H2,1-6H3,(H,23,24)/t17-,18+/m1/s1
InChIKeyKVTZTLPTYSMACR-MSOLQXFVSA-N
XLogP4.30
TPSA71.53 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 ≤ 54.30
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)-3-[2-(2-amino-1,3-thiazol-5-yl)ethyl]-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidine-2-carboxylate
CID 140683989
benzyl 1-(benzhydrylcarbamoyl)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate
CID 123433982
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
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 N-[(2S,3R)-1-[tert-butyl(dimethyl)silyl]-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-3-yl]carbamate
CID 15339572
benzyl (1S,4Z,5R)-6-[tert-butyl(dimethyl)silyl]-4-(2-methoxy-2-oxoethylidene)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 70018383
benzyl (2S)-4-bromo-2-[(2S,3S)-1-[tert-butyl(dimethyl)silyl]-2-(2-methylpropyl)-4-oxoazetidin-3-yl]oxybutanoate
CID 15392000
benzyl 1,3,5-trimethyl-2,6-dioxo-1,3-diazinane-4-carboxylate
CID 156547897
benzyl (2S)-3-[(2-amino-4-pyridinyl)methyl]-4-oxo-1-[[(1R)-1-phenylethyl]carbamoyl]azetidine-2-carboxylate
CID 126557070
benzyl (E)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]but-2-enoate
CID 70489460
benzyl 4-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-3-hydroxybutanoate
CID 12804719

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate (CID 159255016) is benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate is CNc1ncc(C[C@H]2C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]2C(=O)OCc2ccccc2)s1.
What is the InChIKey of benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is KVTZTLPTYSMACR-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H31N3O3SSi/c1-22(2,3)30(5,6)25-18(20(27)28-14-15-10-8-7-9-11-15)17(19(25)26)12-16-13-24-21(23-4)29-16/h7-11,13,17-18H,12,14H2,1-6H3,(H,23,24)/t17-,18+/m1/s1.
What are the key properties of benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate?
benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 445.66 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-1-[tert-butyl(dimethyl)silyl]-3-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 159255016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).