[(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate

C23H26N2O8 — CID 67917032

IUPAC[(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESC=C[C@H](CC[C@@H]1COC(C)(C)O1)OC(=O)C(O)N1C[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C23H26N2O8/c1-4-13(9-10-14-12-31-23(2,3)33-14)32-22(30)21(29)24-11-17(20(24)28)25-18(26)15-7-5-6-8-16(15)19(25)27/h4-8,13-14,17,21,29H,1,9-12H2,2-3H3/t13-,14-,17+,21?/m1/s1
InChIKeyXIVBJDUPYRAIML-GFICLGNZSA-N
MW458.47 g/mol
LogP0.84
Rot. Bonds8

About [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate

[(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate (PubChem CID 67917032) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Name[(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate
PubChem CID67917032
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name[(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESC=C[C@H](CC[C@@H]1COC(C)(C)O1)OC(=O)C(O)N1C[C@H](N2C(=O)c3ccccc3C2=O)C1=O
InChIInChI=1S/C23H26N2O8/c1-4-13(9-10-14-12-31-23(2,3)33-14)32-22(30)21(29)24-11-17(20(24)28)25-18(26)15-7-5-6-8-16(15)19(25)27/h4-8,13-14,17,21,29H,1,9-12H2,2-3H3/t13-,14-,17+,21?/m1/s1
InChIKeyXIVBJDUPYRAIML-GFICLGNZSA-N
XLogP0.84
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate?
The IUPAC name of [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate (CID 67917032) is [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate.
What is the SMILES notation for [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate?
The canonical SMILES for [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate is C=C[C@H](CC[C@@H]1COC(C)(C)O1)OC(=O)C(O)N1C[C@H](N2C(=O)c3ccccc3C2=O)C1=O.
What is the InChIKey of [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate?
The InChIKey is XIVBJDUPYRAIML-GFICLGNZSA-N. The full InChI is InChI=1S/C23H26N2O8/c1-4-13(9-10-14-12-31-23(2,3)33-14)32-22(30)21(29)24-11-17(20(24)28)25-18(26)15-7-5-6-8-16(15)19(25)27/h4-8,13-14,17,21,29H,1,9-12H2,2-3H3/t13-,14-,17+,21?/m1/s1.
What are the key properties of [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate?
[(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate has a molecular weight of 458.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-1-en-3-yl] 2-[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxoazetidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 67917032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).