[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

C18H29N5O9S2 — CID 172974646

About [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (PubChem CID 172974646) has the molecular formula C18H29N5O9S2 and a molecular weight of 523.59 g/mol. Its IUPAC name is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• PubChem CID: 172974646
• Molecular Formula: C18H29N5O9S2
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.14
• IUPAC Name: [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
• SMILES: CCOCOC(C)C(C)(C)O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1
• InChI: InChI=1S/C18H29N5O9S2/c1-7-29-9-30-10(2)18(5,6)31-22-12(11-8-33-16(19)20-11)14(24)21-13-15(25)23(17(13,3)4)32-34(26,27)28/h8,10,13H,7,9H2,1-6H3,(H2,19,20)(H,21,24)(H,26,27,28)/b22-12-/t10?,13-/m1/s1
• InChIKey: MZXPSYLCDYRAOO-QMBJOMMRSA-N
• XLogP: 0.46
• TPSA: 191.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	0.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The IUPAC name of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate (CID 172974646) is [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate.

What is the SMILES notation for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The canonical SMILES for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is CCOCOC(C)C(C)(C)O/N=C(\C(=O)N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1.

What is the InChIKey of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

The InChIKey is MZXPSYLCDYRAOO-QMBJOMMRSA-N. The full InChI is InChI=1S/C18H29N5O9S2/c1-7-29-9-30-10(2)18(5,6)31-22-12(11-8-33-16(19)20-11)14(24)21-13-15(25)23(17(13,3)4)32-34(26,27)28/h8,10,13H,7,9H2,1-6H3,(H2,19,20)(H,21,24)(H,26,27,28)/b22-12-/t10?,13-/m1/s1.

What are the key properties of [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate?

[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate has a molecular weight of 523.59 g/mol, XLogP of 0.46, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[3-(ethoxymethoxy)-2-methylbutan-2-yl]oxyiminoacetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate is sourced from PubChem (CID 172974646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).