methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate

C24H37NO7S2Si — CID 88604011

IUPACmethyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate
SMILESCC/C(OS(C)(=O)=O)=C(\C(=O)OC)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1Sc1ccccc1
InChIInChI=1S/C24H37NO7S2Si/c1-10-18(31-34(7,28)29)20(23(27)30-6)25-21(26)19(16(2)32-35(8,9)24(3,4)5)22(25)33-17-14-12-11-13-15-17/h11-16,19,22H,10H2,1-9H3/b20-18-/t16-,19+,22-/m1/s1
InChIKeyFLPAFDMSOOVEFJ-VXTLZUJJSA-N
MW543.78 g/mol
LogP4.74
Rot. Bonds10

About methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate

methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate (PubChem CID 88604011) has the molecular formula C24H37NO7S2Si and a molecular weight of 543.78 g/mol. Its IUPAC name is methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate
PubChem CID88604011
Molecular FormulaC24H37NO7S2Si
Molecular Weight543.78 g/mol
Exact Mass543.18
IUPAC Namemethyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate
SMILESCC/C(OS(C)(=O)=O)=C(\C(=O)OC)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1Sc1ccccc1
InChIInChI=1S/C24H37NO7S2Si/c1-10-18(31-34(7,28)29)20(23(27)30-6)25-21(26)19(16(2)32-35(8,9)24(3,4)5)22(25)33-17-14-12-11-13-15-17/h11-16,19,22H,10H2,1-9H3/b20-18-/t16-,19+,22-/m1/s1
InChIKeyFLPAFDMSOOVEFJ-VXTLZUJJSA-N
XLogP4.74
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.78
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate?
The IUPAC name of methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate (CID 88604011) is methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate?
The canonical SMILES for methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate is CC/C(OS(C)(=O)=O)=C(\C(=O)OC)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1Sc1ccccc1.
What is the InChIKey of methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate?
The InChIKey is FLPAFDMSOOVEFJ-VXTLZUJJSA-N. The full InChI is InChI=1S/C24H37NO7S2Si/c1-10-18(31-34(7,28)29)20(23(27)30-6)25-21(26)19(16(2)32-35(8,9)24(3,4)5)22(25)33-17-14-12-11-13-15-17/h11-16,19,22H,10H2,1-9H3/b20-18-/t16-,19+,22-/m1/s1.
What are the key properties of methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate?
methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate has a molecular weight of 543.78 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-methylsulfonyloxypent-2-enoate is sourced from PubChem (CID 88604011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).