S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate

C17H31N5O3S2Si — CID 56625439

IUPACS-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1SC(=O)CCCSc1nnnn1C
InChIInChI=1S/C17H31N5O3S2Si/c1-11(25-28(6,7)17(2,3)4)13-14(24)18-15(13)27-12(23)9-8-10-26-16-19-20-21-22(16)5/h11,13,15H,8-10H2,1-7H3,(H,18,24)/t11-,13+,15-/m1/s1
InChIKeyHFQALPUOGCDOET-OSAQELSMSA-N
MW445.69 g/mol
LogP2.82
Rot. Bonds9

About S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate

S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate (PubChem CID 56625439) has the molecular formula C17H31N5O3S2Si and a molecular weight of 445.69 g/mol. Its IUPAC name is S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate.

Molecular Properties

Compound NameS-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate
PubChem CID56625439
Molecular FormulaC17H31N5O3S2Si
Molecular Weight445.69 g/mol
Exact Mass445.16
IUPAC NameS-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1SC(=O)CCCSc1nnnn1C
InChIInChI=1S/C17H31N5O3S2Si/c1-11(25-28(6,7)17(2,3)4)13-14(24)18-15(13)27-12(23)9-8-10-26-16-19-20-21-22(16)5/h11,13,15H,8-10H2,1-7H3,(H,18,24)/t11-,13+,15-/m1/s1
InChIKeyHFQALPUOGCDOET-OSAQELSMSA-N
XLogP2.82
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.69
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-trimethylsilylethyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[4-(1-methyltetrazol-5-yl)sulfanylbutanoylsulfanyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88677293
S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methoxyethanethioate
CID 11142198
[2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetyl]oxymethyl 2,2-dimethylpropanoate
CID 88736979
S-[(2R,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] (2R)-oxolane-2-carbothioate
CID 141320936
methyl 4-(1-methyltetrazol-5-yl)sulfanylbutanoate
CID 13091621
(4-nitrophenyl)methyl 2-[(2R,3R)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]sulfanyl-4-oxoazetidin-1-yl]-2-hydroxyacetate
CID 88734601
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914
6-(1-methyltetrazol-5-yl)sulfanylhexan-2-one
CID 43794005
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
4-(1-methyltetrazol-5-yl)sulfanylbutan-2-one
CID 3613438
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904

Frequently Asked Questions

What is the IUPAC name of S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate?
The IUPAC name of S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate (CID 56625439) is S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate.
What is the SMILES notation for S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate?
The canonical SMILES for S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1SC(=O)CCCSc1nnnn1C.
What is the InChIKey of S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate?
The InChIKey is HFQALPUOGCDOET-OSAQELSMSA-N. The full InChI is InChI=1S/C17H31N5O3S2Si/c1-11(25-28(6,7)17(2,3)4)13-14(24)18-15(13)27-12(23)9-8-10-26-16-19-20-21-22(16)5/h11,13,15H,8-10H2,1-7H3,(H,18,24)/t11-,13+,15-/m1/s1.
What are the key properties of S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate?
S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate has a molecular weight of 445.69 g/mol, XLogP of 2.82, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 4-(1-methyltetrazol-5-yl)sulfanylbutanethioate is sourced from PubChem (CID 56625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).