(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one

C21H33NO2SSi — CID 57101236

IUPAC(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=S)Cc1ccccc1
InChIInChI=1S/C21H33NO2SSi/c1-14(17(25)13-16-11-9-8-10-12-16)19-18(20(23)22-19)15(2)24-26(6,7)21(3,4)5/h8-12,14-15,18-19H,13H2,1-7H3,(H,22,23)/t14-,15+,18+,19+/m0/s1
InChIKeyMVRNWQHXBNMYEN-OSGQAZFXSA-N
MW391.65 g/mol
LogP4.76
Rot. Bonds7

About (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one (PubChem CID 57101236) has the molecular formula C21H33NO2SSi and a molecular weight of 391.65 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one
PubChem CID57101236
Molecular FormulaC21H33NO2SSi
Molecular Weight391.65 g/mol
Exact Mass391.20
IUPAC Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=S)Cc1ccccc1
InChIInChI=1S/C21H33NO2SSi/c1-14(17(25)13-16-11-9-8-10-12-16)19-18(20(23)22-19)15(2)24-26(6,7)21(3,4)5/h8-12,14-15,18-19H,13H2,1-7H3,(H,22,23)/t14-,15+,18+,19+/m0/s1
InChIKeyMVRNWQHXBNMYEN-OSGQAZFXSA-N
XLogP4.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.65
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one (CID 57101236) is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1[C@@H](C)C(=S)Cc1ccccc1.
What is the InChIKey of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The InChIKey is MVRNWQHXBNMYEN-OSGQAZFXSA-N. The full InChI is InChI=1S/C21H33NO2SSi/c1-14(17(25)13-16-11-9-8-10-12-16)19-18(20(23)22-19)15(2)24-26(6,7)21(3,4)5/h8-12,14-15,18-19H,13H2,1-7H3,(H,22,23)/t14-,15+,18+,19+/m0/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one?
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one has a molecular weight of 391.65 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-phenyl-3-sulfanylidenebutan-2-yl]azetidin-2-one is sourced from PubChem (CID 57101236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).