ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate

C27H35N5O10S2 — CID 155239371

About ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate

ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate (PubChem CID 155239371) has the molecular formula C27H35N5O10S2 and a molecular weight of 653.74 g/mol. Its IUPAC name is ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate
• PubChem CID: 155239371
• Molecular Formula: C27H35N5O10S2
• Molecular Weight: 653.74 g/mol
• Exact Mass: 653.18
• IUPAC Name: ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate
• SMILES: CCOC(=O)C(C)(C)COS(=O)(=O)N1C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OCc2ccccc2)c2csc(N)n2)[C@@H]1C
• InChI: InChI=1S/C27H35N5O10S2/c1-7-39-23(35)26(3,4)15-41-44(37,38)32-16(2)19(22(32)34)30-21(33)20(18-14-43-25(28)29-18)31-42-27(5,6)24(36)40-13-17-11-9-8-10-12-17/h8-12,14,16,19H,7,13,15H2,1-6H3,(H2,28,29)(H,30,33)/b31-20-/t16-,19-/m0/s1
• InChIKey: NJKDKYJEZBBYSZ-CXBNCRBASA-N
• XLogP: 1.53
• TPSA: 205.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.74
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

The IUPAC name of ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate (CID 155239371) is ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate.

What is the SMILES notation for ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

The canonical SMILES for ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)COS(=O)(=O)N1C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)OCc2ccccc2)c2csc(N)n2)[C@@H]1C.

What is the InChIKey of ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

The InChIKey is NJKDKYJEZBBYSZ-CXBNCRBASA-N. The full InChI is InChI=1S/C27H35N5O10S2/c1-7-39-23(35)26(3,4)15-41-44(37,38)32-16(2)19(22(32)34)30-21(33)20(18-14-43-25(28)29-18)31-42-27(5,6)24(36)40-13-17-11-9-8-10-12-17/h8-12,14,16,19H,7,13,15H2,1-6H3,(H2,28,29)(H,30,33)/b31-20-/t16-,19-/m0/s1.

What are the key properties of ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate?

ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate has a molecular weight of 653.74 g/mol, XLogP of 1.53, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2S,3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxyiminoacetyl]amino]-2-methyl-4-oxoazetidin-1-yl]sulfonyloxy-2,2-dimethylpropanoate is sourced from PubChem (CID 155239371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).