2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid

C22H30N2O7SSi — CID 88663803

IUPAC2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESCNC(=O)c1cccc(C(=O)S[C@@H]2C(=O)N(C(=O)C(=O)O)[C@@H]2CCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C22H30N2O7SSi/c1-22(2,3)33(5,6)31-11-10-15-16(18(26)24(15)19(27)20(28)29)32-21(30)14-9-7-8-13(12-14)17(25)23-4/h7-9,12,15-16H,10-11H2,1-6H3,(H,23,25)(H,28,29)/t15-,16+/m1/s1
InChIKeyHDIMIZWUGDOMAB-CVEARBPZSA-N
MW494.64 g/mol
LogP2.52
Rot. Bonds7

About 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid

2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid (PubChem CID 88663803) has the molecular formula C22H30N2O7SSi and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid
PubChem CID88663803
Molecular FormulaC22H30N2O7SSi
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid
SMILESCNC(=O)c1cccc(C(=O)S[C@@H]2C(=O)N(C(=O)C(=O)O)[C@@H]2CCO[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C22H30N2O7SSi/c1-22(2,3)33(5,6)31-11-10-15-16(18(26)24(15)19(27)20(28)29)32-21(30)14-9-7-8-13(12-14)17(25)23-4/h7-9,12,15-16H,10-11H2,1-6H3,(H,23,25)(H,28,29)/t15-,16+/m1/s1
InChIKeyHDIMIZWUGDOMAB-CVEARBPZSA-N
XLogP2.52
TPSA130.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid (CID 88663803) is 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid is CNC(=O)c1cccc(C(=O)S[C@@H]2C(=O)N(C(=O)C(=O)O)[C@@H]2CCO[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid?
The InChIKey is HDIMIZWUGDOMAB-CVEARBPZSA-N. The full InChI is InChI=1S/C22H30N2O7SSi/c1-22(2,3)33(5,6)31-11-10-15-16(18(26)24(15)19(27)20(28)29)32-21(30)14-9-7-8-13(12-14)17(25)23-4/h7-9,12,15-16H,10-11H2,1-6H3,(H,23,25)(H,28,29)/t15-,16+/m1/s1.
What are the key properties of 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid?
2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid has a molecular weight of 494.64 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[3-(methylcarbamoyl)benzoyl]sulfanyl-4-oxoazetidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 88663803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).