2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid

C18H33NO5Si — CID 139631668

IUPAC2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid
SMILESC=C[C@@H](COC(C)C(=O)O)[C@@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33NO5Si/c1-9-13(10-23-12(3)17(21)22)15-14(16(20)19-15)11(2)24-25(7,8)18(4,5)6/h9,11-15H,1,10H2,2-8H3,(H,19,20)(H,21,22)/t11-,12?,13+,14-,15+/m1/s1
InChIKeyOXYSGQSSEGRCHC-DYALRZPUSA-N
MW371.55 g/mol
LogP2.80
Rot. Bonds9

About 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid

2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid (PubChem CID 139631668) has the molecular formula C18H33NO5Si and a molecular weight of 371.55 g/mol. Its IUPAC name is 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid.

Molecular Properties

Compound Name2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid
PubChem CID139631668
Molecular FormulaC18H33NO5Si
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid
SMILESC=C[C@@H](COC(C)C(=O)O)[C@@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H33NO5Si/c1-9-13(10-23-12(3)17(21)22)15-14(16(20)19-15)11(2)24-25(7,8)18(4,5)6/h9,11-15H,1,10H2,2-8H3,(H,19,20)(H,21,22)/t11-,12?,13+,14-,15+/m1/s1
InChIKeyOXYSGQSSEGRCHC-DYALRZPUSA-N
XLogP2.80
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-5-[methyl(prop-2-enoxycarbonyl)amino]pentanoic acid
CID 67711875
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]azetidin-2-one
CID 11111393
ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate
CID 102519854
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-methylprop-2-enyl)azetidin-2-one
CID 100963871
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethylpent-1-yn-3-yl)azetidin-2-one
CID 101437016
(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-methoxy-2-methyl-3-oxo(113C)propanoic acid
CID 10570527
(2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-3-methoxy-2-methyl-3-oxo(113C)propanoic acid
CID 10713561
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 87677596

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid?
The IUPAC name of 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid (CID 139631668) is 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid.
What is the SMILES notation for 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid?
The canonical SMILES for 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid is C=C[C@@H](COC(C)C(=O)O)[C@@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid?
The InChIKey is OXYSGQSSEGRCHC-DYALRZPUSA-N. The full InChI is InChI=1S/C18H33NO5Si/c1-9-13(10-23-12(3)17(21)22)15-14(16(20)19-15)11(2)24-25(7,8)18(4,5)6/h9,11-15H,1,10H2,2-8H3,(H,19,20)(H,21,22)/t11-,12?,13+,14-,15+/m1/s1.
What are the key properties of 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid?
2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid has a molecular weight of 371.55 g/mol, XLogP of 2.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]but-3-enoxy]propanoic acid is sourced from PubChem (CID 139631668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).