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

C22H35NO3SSi — CID 57048956

IUPAC(4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
SMILESCOc1ccc(CC(=S)[C@H](C)[C@H]2NC(=O)C2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO3SSi/c1-14(18(27)13-16-9-11-17(25-6)12-10-16)20-19(21(24)23-20)15(2)26-28(7,8)22(3,4)5/h9-12,14-15,19-20H,13H2,1-8H3,(H,23,24)/t14-,15+,19?,20+/m0/s1
InChIKeyXNVJKCOWKGNLBO-XXMNXWBUSA-N
MW421.68 g/mol
LogP4.77
Rot. Bonds8

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

(4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one (PubChem CID 57048956) has the molecular formula C22H35NO3SSi and a molecular weight of 421.68 g/mol. Its IUPAC name is (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
PubChem CID57048956
Molecular FormulaC22H35NO3SSi
Molecular Weight421.68 g/mol
Exact Mass421.21
IUPAC Name(4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one
SMILESCOc1ccc(CC(=S)[C@H](C)[C@H]2NC(=O)C2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C22H35NO3SSi/c1-14(18(27)13-16-9-11-17(25-6)12-10-16)20-19(21(24)23-20)15(2)26-28(7,8)22(3,4)5/h9-12,14-15,19-20H,13H2,1-8H3,(H,23,24)/t14-,15+,19?,20+/m0/s1
InChIKeyXNVJKCOWKGNLBO-XXMNXWBUSA-N
XLogP4.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The IUPAC name of (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one (CID 57048956) is (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one.
What is the SMILES notation for (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The canonical SMILES for (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one is COc1ccc(CC(=S)[C@H](C)[C@H]2NC(=O)C2[C@@H](C)O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
The InChIKey is XNVJKCOWKGNLBO-XXMNXWBUSA-N. The full InChI is InChI=1S/C22H35NO3SSi/c1-14(18(27)13-16-9-11-17(25-6)12-10-16)20-19(21(24)23-20)15(2)26-28(7,8)22(3,4)5/h9-12,14-15,19-20H,13H2,1-8H3,(H,23,24)/t14-,15+,19?,20+/m0/s1.
What are the key properties of (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one?
(4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one has a molecular weight of 421.68 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-4-(4-methoxyphenyl)-3-sulfanylidenebutan-2-yl]azetidin-2-one is sourced from PubChem (CID 57048956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).