prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate

C23H26N2O8 — CID 57324896

IUPACprop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESC=CCOC(=O)[C@@H](O)N1C(=O)[C@@H](CC[C@H]2COC(C)(C)O2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O8/c1-4-11-31-22(30)21(29)25-17(24-18(26)14-7-5-6-8-15(14)19(24)27)16(20(25)28)10-9-13-12-32-23(2,3)33-13/h4-8,13,16-17,21,29H,1,9-12H2,2-3H3/t13-,16-,17-,21+/m0/s1
InChIKeyGDUOOVQZYQDCAA-YCFGMDTISA-N
MW458.47 g/mol
LogP1.05
Rot. Bonds8

About prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate

prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate (PubChem CID 57324896) has the molecular formula C23H26N2O8 and a molecular weight of 458.47 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
PubChem CID57324896
Molecular FormulaC23H26N2O8
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Nameprop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESC=CCOC(=O)[C@@H](O)N1C(=O)[C@@H](CC[C@H]2COC(C)(C)O2)[C@H]1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H26N2O8/c1-4-11-31-22(30)21(29)25-17(24-18(26)14-7-5-6-8-15(14)19(24)27)16(20(25)28)10-9-13-12-32-23(2,3)33-13/h4-8,13,16-17,21,29H,1,9-12H2,2-3H3/t13-,16-,17-,21+/m0/s1
InChIKeyGDUOOVQZYQDCAA-YCFGMDTISA-N
XLogP1.05
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 ≤ 51.05
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 prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The IUPAC name of prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate (CID 57324896) is prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate.
What is the SMILES notation for prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The canonical SMILES for prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate is C=CCOC(=O)[C@@H](O)N1C(=O)[C@@H](CC[C@H]2COC(C)(C)O2)[C@H]1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The InChIKey is GDUOOVQZYQDCAA-YCFGMDTISA-N. The full InChI is InChI=1S/C23H26N2O8/c1-4-11-31-22(30)21(29)25-17(24-18(26)14-7-5-6-8-15(14)19(24)27)16(20(25)28)10-9-13-12-32-23(2,3)33-13/h4-8,13,16-17,21,29H,1,9-12H2,2-3H3/t13-,16-,17-,21+/m0/s1.
What are the key properties of prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate?
prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate has a molecular weight of 458.47 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-[(2R,3S)-3-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-2-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 57324896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).