(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one

C33H38N2O4SSi — CID 70439521

IUPAC(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one
SMILESCON1C(=O)C[C@@H]1C(=O)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38N2O4SSi/c1-32(2,3)41(5,6)35-30(38)28(29(37)26-22-27(36)34(26)39-4)31(35)40-33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,28,31H,22H2,1-6H3/t26-,28+,31-/m1/s1
InChIKeyUVQXXWBVOKFYRY-PNBNRWGDSA-N
MW586.83 g/mol
LogP6.23
Rot. Bonds9

About (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one

(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one (PubChem CID 70439521) has the molecular formula C33H38N2O4SSi and a molecular weight of 586.83 g/mol. Its IUPAC name is (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one
PubChem CID70439521
Molecular FormulaC33H38N2O4SSi
Molecular Weight586.83 g/mol
Exact Mass586.23
IUPAC Name(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one
SMILESCON1C(=O)C[C@@H]1C(=O)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H38N2O4SSi/c1-32(2,3)41(5,6)35-30(38)28(29(37)26-22-27(36)34(26)39-4)31(35)40-33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,28,31H,22H2,1-6H3/t26-,28+,31-/m1/s1
InChIKeyUVQXXWBVOKFYRY-PNBNRWGDSA-N
XLogP6.23
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.83
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-[(3S,4R)-1-[tert-butyl(dimethyl)silyl]-2-oxo-4-tritylsulfanylazetidine-3-carbonyl]azetidine-1-carboxylate
CID 70437807
(3S,4R)-3-bromo-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
CID 57129629
3-[(5-bromofuran-2-yl)-hydroxymethyl]-1-[tert-butyl(dimethyl)silyl]-4-tritylsulfanylazetidin-2-one
CID 70512059
1-methyl-4-tritylsulfanylazetidin-2-one
CID 21290535
ethenyl 2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-tritylsulfanylazetidin-1-yl]-2-hydroxyacetate
CID 10579526
N-[1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]-N-phenylmethoxybenzamide
CID 127030399
(2S,3S)-1-[tert-butyl(dimethyl)silyl]-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 10421900
(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-methyl-4-oxoazetidine-2-carboxylic acid
CID 10037438
[1-[tert-butyl(dimethyl)silyl]-3-(ethanethioylamino)-4-oxo-3-phenylazetidin-2-yl] acetate
CID 19697095
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-tritylsulfanylpyrrolidine-1-carboxylate
CID 90869090
tert-butyl (2S,3S)-2-[hydroxy(diphenyl)methyl]-3-methylaziridine-1-carboxylate
CID 11515617
benzyl (E)-4-[(2R)-1-[tert-butyl(dimethyl)silyl]-4-oxoazetidin-2-yl]but-2-enoate
CID 70489460

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one?
The IUPAC name of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one (CID 70439521) is (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one.
What is the SMILES notation for (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one?
The canonical SMILES for (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one is CON1C(=O)C[C@@H]1C(=O)[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[C@@H]1SC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one?
The InChIKey is UVQXXWBVOKFYRY-PNBNRWGDSA-N. The full InChI is InChI=1S/C33H38N2O4SSi/c1-32(2,3)41(5,6)35-30(38)28(29(37)26-22-27(36)34(26)39-4)31(35)40-33(23-16-10-7-11-17-23,24-18-12-8-13-19-24)25-20-14-9-15-21-25/h7-21,26,28,31H,22H2,1-6H3/t26-,28+,31-/m1/s1.
What are the key properties of (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one?
(3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one has a molecular weight of 586.83 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[tert-butyl(dimethyl)silyl]-3-[(2R)-1-methoxy-4-oxoazetidine-2-carbonyl]-4-tritylsulfanylazetidin-2-one is sourced from PubChem (CID 70439521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).