prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate

C22H35NO7SSi — CID 10672558

IUPACprop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@@H]([C@H](CC)O[Si](C)(C)C(C)(C)C)[C@@H]1SC(=O)[C@H]1CCCO1
InChIInChI=1S/C22H35NO7SSi/c1-8-12-29-20(26)18(25)23-17(24)16(14(9-2)30-32(6,7)22(3,4)5)19(23)31-21(27)15-11-10-13-28-15/h8,14-16,19H,1,9-13H2,2-7H3/t14-,15+,16+,19-/m0/s1
InChIKeyIMSZSMSGFOHGET-MKSNKDDYSA-N
MW485.68 g/mol
LogP3.27
Rot. Bonds8

About prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate

prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate (PubChem CID 10672558) has the molecular formula C22H35NO7SSi and a molecular weight of 485.68 g/mol. Its IUPAC name is prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate
PubChem CID10672558
Molecular FormulaC22H35NO7SSi
Molecular Weight485.68 g/mol
Exact Mass485.19
IUPAC Nameprop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N1C(=O)[C@@H]([C@H](CC)O[Si](C)(C)C(C)(C)C)[C@@H]1SC(=O)[C@H]1CCCO1
InChIInChI=1S/C22H35NO7SSi/c1-8-12-29-20(26)18(25)23-17(24)16(14(9-2)30-32(6,7)22(3,4)5)19(23)31-21(27)15-11-10-13-28-15/h8,14-16,19H,1,9-13H2,2-7H3/t14-,15+,16+,19-/m0/s1
InChIKeyIMSZSMSGFOHGET-MKSNKDDYSA-N
XLogP3.27
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate (CID 10672558) is prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate is C=CCOC(=O)C(=O)N1C(=O)[C@@H]([C@H](CC)O[Si](C)(C)C(C)(C)C)[C@@H]1SC(=O)[C@H]1CCCO1.
What is the InChIKey of prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate?
The InChIKey is IMSZSMSGFOHGET-MKSNKDDYSA-N. The full InChI is InChI=1S/C22H35NO7SSi/c1-8-12-29-20(26)18(25)23-17(24)16(14(9-2)30-32(6,7)22(3,4)5)19(23)31-21(27)15-11-10-13-28-15/h8,14-16,19H,1,9-13H2,2-7H3/t14-,15+,16+,19-/m0/s1.
What are the key properties of prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate?
prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate has a molecular weight of 485.68 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(3R,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]-2-oxo-4-[(2R)-oxolane-2-carbonyl]sulfanylazetidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 10672558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).