prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate

C27H38N2O8Si — CID 59008948

IUPACprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESC=CCOC(=O)C(O)N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C27H38N2O8Si/c1-9-12-35-26(34)25(33)29-19(23(24(29)32)16(2)37-38(7,8)27(3,4)5)14-20(30)17-10-11-21-18(13-17)28(6)22(31)15-36-21/h9-11,13,16,19,23,25,33H,1,12,14-15H2,2-8H3/t16-,19+,23+,25?/m0/s1
InChIKeyIULBHTAAWRJLIQ-FGNYDDSTSA-N
MW546.69 g/mol
LogP2.90
Rot. Bonds10

About prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate

prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate (PubChem CID 59008948) has the molecular formula C27H38N2O8Si and a molecular weight of 546.69 g/mol. Its IUPAC name is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
PubChem CID59008948
Molecular FormulaC27H38N2O8Si
Molecular Weight546.69 g/mol
Exact Mass546.24
IUPAC Nameprop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate
SMILESC=CCOC(=O)C(O)N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C27H38N2O8Si/c1-9-12-35-26(34)25(33)29-19(23(24(29)32)16(2)37-38(7,8)27(3,4)5)14-20(30)17-10-11-21-18(13-17)28(6)22(31)15-36-21/h9-11,13,16,19,23,25,33H,1,12,14-15H2,2-8H3/t16-,19+,23+,25?/m0/s1
InChIKeyIULBHTAAWRJLIQ-FGNYDDSTSA-N
XLogP2.90
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The IUPAC name of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate (CID 59008948) is prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate.
What is the SMILES notation for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The canonical SMILES for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate is C=CCOC(=O)C(O)N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
The InChIKey is IULBHTAAWRJLIQ-FGNYDDSTSA-N. The full InChI is InChI=1S/C27H38N2O8Si/c1-9-12-35-26(34)25(33)29-19(23(24(29)32)16(2)37-38(7,8)27(3,4)5)14-20(30)17-10-11-21-18(13-17)28(6)22(31)15-36-21/h9-11,13,16,19,23,25,33H,1,12,14-15H2,2-8H3/t16-,19+,23+,25?/m0/s1.
What are the key properties of prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate?
prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate has a molecular weight of 546.69 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-4-oxoazetidin-1-yl]-2-hydroxyacetate is sourced from PubChem (CID 59008948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).