trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate

C41H47NO4SSi — CID 139933323

IUPACtrityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1[C@@H](C)C(=S)c1ccccc1
InChIInChI=1S/C41H47NO4SSi/c1-29(38(47)31-20-12-8-13-21-31)37-36(30(2)46-48(6,7)40(3,4)5)39(44)42(37)28-35(43)45-41(32-22-14-9-15-23-32,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,29-30,36-37H,28H2,1-7H3/t29-,30-,36-,37-/m1/s1
InChIKeyZUNWMOADWDNIHZ-QTZOMSRISA-N
MW677.98 g/mol
LogP8.81
Rot. Bonds12

About trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate

trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate (PubChem CID 139933323) has the molecular formula C41H47NO4SSi and a molecular weight of 677.98 g/mol. Its IUPAC name is trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate.

Molecular Properties

Compound Nametrityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
PubChem CID139933323
Molecular FormulaC41H47NO4SSi
Molecular Weight677.98 g/mol
Exact Mass677.30
IUPAC Nametrityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1[C@@H](C)C(=S)c1ccccc1
InChIInChI=1S/C41H47NO4SSi/c1-29(38(47)31-20-12-8-13-21-31)37-36(30(2)46-48(6,7)40(3,4)5)39(44)42(37)28-35(43)45-41(32-22-14-9-15-23-32,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,29-30,36-37H,28H2,1-7H3/t29-,30-,36-,37-/m1/s1
InChIKeyZUNWMOADWDNIHZ-QTZOMSRISA-N
XLogP8.81
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.98
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
The IUPAC name of trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate (CID 139933323) is trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate.
What is the SMILES notation for trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
The canonical SMILES for trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(CC(=O)OC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1[C@@H](C)C(=S)c1ccccc1.
What is the InChIKey of trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
The InChIKey is ZUNWMOADWDNIHZ-QTZOMSRISA-N. The full InChI is InChI=1S/C41H47NO4SSi/c1-29(38(47)31-20-12-8-13-21-31)37-36(30(2)46-48(6,7)40(3,4)5)39(44)42(37)28-35(43)45-41(32-22-14-9-15-23-32,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27,29-30,36-37H,28H2,1-7H3/t29-,30-,36-,37-/m1/s1.
What are the key properties of trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate?
trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate has a molecular weight of 677.98 g/mol, XLogP of 8.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 2-[(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate is sourced from PubChem (CID 139933323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).