1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C21H29N5O8S2 — CID 173425823

About 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173425823) has the molecular formula C21H29N5O8S2 and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173425823
• Molecular Formula: C21H29N5O8S2
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.15
• IUPAC Name: 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: COCC1(C(=O)OC(C)OC(=O)C(C)(C)C)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C21H29N5O8S2/c1-10(33-17(29)20(2,3)4)34-18(30)21(8-32-5)7-26-15(28)13(16(26)36-9-21)24-14(27)12(25-31)11-6-35-19(22)23-11/h6,10,13,16,31H,7-9H2,1-5H3,(H2,22,23)(H,24,27)/t10?,13?,16-,21?/m1/s1
• InChIKey: HTZPSESXNGEJMQ-WGKQSZNFSA-N
• XLogP: 0.41
• TPSA: 182.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173425823) is 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is COCC1(C(=O)OC(C)OC(=O)C(C)(C)C)CS[C@@H]2C(NC(=O)C(=NO)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is HTZPSESXNGEJMQ-WGKQSZNFSA-N. The full InChI is InChI=1S/C21H29N5O8S2/c1-10(33-17(29)20(2,3)4)34-18(30)21(8-32-5)7-26-15(28)13(16(26)36-9-21)24-14(27)12(25-31)11-6-35-19(22)23-11/h6,10,13,16,31H,7-9H2,1-5H3,(H2,22,23)(H,24,27)/t10?,13?,16-,21?/m1/s1.

What are the key properties of 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-dimethylpropanoyloxy)ethyl (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173425823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).