2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate

C22H32N4O11S2 — CID 172929891

About 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate

2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate (PubChem CID 172929891) has the molecular formula C22H32N4O11S2 and a molecular weight of 592.65 g/mol. Its IUPAC name is 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate
• PubChem CID: 172929891
• Molecular Formula: C22H32N4O11S2
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.15
• IUPAC Name: 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate
• SMILES: COCCOC(=O)C(C)(C)COS(=O)(=O)N1C(=O)[C@@H](CC(=O)/C(=N/OC(C)(C)OC=O)c2csc(N)n2)[C@@H]1C
• InChI: InChI=1S/C22H32N4O11S2/c1-13-14(9-16(28)17(15-10-38-20(23)24-15)25-37-22(4,5)35-12-27)18(29)26(13)39(31,32)36-11-21(2,3)19(30)34-8-7-33-6/h10,12-14H,7-9,11H2,1-6H3,(H2,23,24)/b25-17+/t13-,14-/m0/s1
• InChIKey: WNOAIXAXKLIEME-UBDNFVMVSA-N
• XLogP: 0.64
• TPSA: 203.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

The IUPAC name of 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate (CID 172929891) is 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate.

What is the SMILES notation for 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

The canonical SMILES for 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate is COCCOC(=O)C(C)(C)COS(=O)(=O)N1C(=O)[C@@H](CC(=O)/C(=N/OC(C)(C)OC=O)c2csc(N)n2)[C@@H]1C.

What is the InChIKey of 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

The InChIKey is WNOAIXAXKLIEME-UBDNFVMVSA-N. The full InChI is InChI=1S/C22H32N4O11S2/c1-13-14(9-16(28)17(15-10-38-20(23)24-15)25-37-22(4,5)35-12-27)18(29)26(13)39(31,32)36-11-21(2,3)19(30)34-8-7-33-6/h10,12-14H,7-9,11H2,1-6H3,(H2,23,24)/b25-17+/t13-,14-/m0/s1.

What are the key properties of 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate has a molecular weight of 592.65 g/mol, XLogP of 0.64, 16 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[(2S,3S)-3-[(3E)-3-(2-amino-1,3-thiazol-4-yl)-3-(2-formyloxypropan-2-yloxyimino)-2-oxopropyl]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 172929891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).