S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate

C20H31NO3SSi — CID 54402805

IUPACS-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1CC(=O)Sc1ccccc1
InChIInChI=1S/C20H31NO3SSi/c1-7-16(24-26(5,6)20(2,3)4)18-15(21-19(18)23)13-17(22)25-14-11-9-8-10-12-14/h8-12,15-16,18H,7,13H2,1-6H3,(H,21,23)/t15-,16?,18-/m1/s1
InChIKeyVOPWMEPAHRRWBH-IFJNFQAOSA-N
MW393.63 g/mol
LogP4.61
Rot. Bonds7

About S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate

S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate (PubChem CID 54402805) has the molecular formula C20H31NO3SSi and a molecular weight of 393.63 g/mol. Its IUPAC name is S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate.

Molecular Properties

Compound NameS-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate
PubChem CID54402805
Molecular FormulaC20H31NO3SSi
Molecular Weight393.63 g/mol
Exact Mass393.18
IUPAC NameS-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate
SMILESCCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1CC(=O)Sc1ccccc1
InChIInChI=1S/C20H31NO3SSi/c1-7-16(24-26(5,6)20(2,3)4)18-15(21-19(18)23)13-17(22)25-14-11-9-8-10-12-14/h8-12,15-16,18H,7,13H2,1-6H3,(H,21,23)/t15-,16?,18-/m1/s1
InChIKeyVOPWMEPAHRRWBH-IFJNFQAOSA-N
XLogP4.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.63
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate?
The IUPAC name of S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate (CID 54402805) is S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate.
What is the SMILES notation for S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate?
The canonical SMILES for S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate is CCC(O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)N[C@@H]1CC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate?
The InChIKey is VOPWMEPAHRRWBH-IFJNFQAOSA-N. The full InChI is InChI=1S/C20H31NO3SSi/c1-7-16(24-26(5,6)20(2,3)4)18-15(21-19(18)23)13-17(22)25-14-11-9-8-10-12-14/h8-12,15-16,18H,7,13H2,1-6H3,(H,21,23)/t15-,16?,18-/m1/s1.
What are the key properties of S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate?
S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate has a molecular weight of 393.63 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-4-oxoazetidin-2-yl]ethanethioate is sourced from PubChem (CID 54402805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).