S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate

C17H25NO3SSi — CID 88690593

IUPACS-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate
SMILESCC(C(=O)Sc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C
InChIInChI=1S/C17H25NO3SSi/c1-11(17(20)22-13-9-7-6-8-10-13)15-14(16(19)18-15)12(2)21-23(3,4)5/h6-12,14-15H,1-5H3,(H,18,19)/t11?,12-,14-,15-/m1/s1
InChIKeyXAAWIYMOOCVPQE-ZJPTYJIISA-N
MW351.54 g/mol
LogP3.30
Rot. Bonds6

About S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate

S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate (PubChem CID 88690593) has the molecular formula C17H25NO3SSi and a molecular weight of 351.54 g/mol. Its IUPAC name is S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate.

Molecular Properties

Compound NameS-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate
PubChem CID88690593
Molecular FormulaC17H25NO3SSi
Molecular Weight351.54 g/mol
Exact Mass351.13
IUPAC NameS-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate
SMILESCC(C(=O)Sc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C
InChIInChI=1S/C17H25NO3SSi/c1-11(17(20)22-13-9-7-6-8-10-13)15-14(16(19)18-15)12(2)21-23(3,4)5/h6-12,14-15H,1-5H3,(H,18,19)/t11?,12-,14-,15-/m1/s1
InChIKeyXAAWIYMOOCVPQE-ZJPTYJIISA-N
XLogP3.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.30
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-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate?
The IUPAC name of S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate (CID 88690593) is S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate.
What is the SMILES notation for S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate?
The canonical SMILES for S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate is CC(C(=O)Sc1ccccc1)[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C.
What is the InChIKey of S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate?
The InChIKey is XAAWIYMOOCVPQE-ZJPTYJIISA-N. The full InChI is InChI=1S/C17H25NO3SSi/c1-11(17(20)22-13-9-7-6-8-10-13)15-14(16(19)18-15)12(2)21-23(3,4)5/h6-12,14-15H,1-5H3,(H,18,19)/t11?,12-,14-,15-/m1/s1.
What are the key properties of S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate?
S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate has a molecular weight of 351.54 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-[(2S,3S)-4-oxo-3-[(1R)-1-trimethylsilyloxyethyl]azetidin-2-yl]propanethioate is sourced from PubChem (CID 88690593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).