(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

C16H29NO6Si — CID 10713561

IUPAC(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
SMILESCOC(=O)[C@@](C)([C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)[13C](=O)O
InChIInChI=1S/C16H29NO6Si/c1-9(23-24(7,8)15(2,3)4)10-11(17-12(10)18)16(5,13(19)20)14(21)22-6/h9-11H,1-8H3,(H,17,18)(H,19,20)/t9-,10-,11+,16+/m1/s1/i13+1
InChIKeyBTHJITIHVNSXGZ-GBWBERTCSA-N
MW360.49 g/mol
LogP1.78
Rot. Bonds6

About (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

(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 (PubChem CID 10713561) has the molecular formula C16H29NO6Si and a molecular weight of 360.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10713561
Molecular FormulaC16H29NO6Si
Molecular Weight360.49 g/mol
Exact Mass360.18
IUPAC Name(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
SMILESCOC(=O)[C@@](C)([C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)[13C](=O)O
InChIInChI=1S/C16H29NO6Si/c1-9(23-24(7,8)15(2,3)4)10-11(17-12(10)18)16(5,13(19)20)14(21)22-6/h9-11H,1-8H3,(H,17,18)(H,19,20)/t9-,10-,11+,16+/m1/s1/i13+1
InChIKeyBTHJITIHVNSXGZ-GBWBERTCSA-N
XLogP1.78
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@@](C)([C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C)[13C](=O)O.
What is the InChIKey of (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?
The InChIKey is BTHJITIHVNSXGZ-GBWBERTCSA-N. The full InChI is InChI=1S/C16H29NO6Si/c1-9(23-24(7,8)15(2,3)4)10-11(17-12(10)18)16(5,13(19)20)14(21)22-6/h9-11H,1-8H3,(H,17,18)(H,19,20)/t9-,10-,11+,16+/m1/s1/i13+1.
What are the key properties of (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?
(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 has a molecular weight of 360.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10713561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).