(2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C20H26N2O6S — CID 54554279

About (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 54554279) has the molecular formula C20H26N2O6S and a molecular weight of 422.50 g/mol. Its IUPAC name is (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 54554279
• Molecular Formula: C20H26N2O6S
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.15
• IUPAC Name: (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CCOc1ccc(CC(=O)NC2(OCC)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc1
• InChI: InChI=1S/C20H26N2O6S/c1-5-27-13-9-7-12(8-10-13)11-14(23)21-20(28-6-2)17(26)22-15(16(24)25)19(3,4)29-18(20)22/h7-10,15,18H,5-6,11H2,1-4H3,(H,21,23)(H,24,25)/t15-,18+,20?/m0/s1
• InChIKey: ZMBINNRCIYBCEJ-CMNDMHKISA-N
• XLogP: 1.62
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 54554279) is (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCOc1ccc(CC(=O)NC2(OCC)C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@@H]32)cc1.

What is the InChIKey of (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is ZMBINNRCIYBCEJ-CMNDMHKISA-N. The full InChI is InChI=1S/C20H26N2O6S/c1-5-27-13-9-7-12(8-10-13)11-14(23)21-20(28-6-2)17(26)22-15(16(24)25)19(3,4)29-18(20)22/h7-10,15,18H,5-6,11H2,1-4H3,(H,21,23)(H,24,25)/t15-,18+,20?/m0/s1.

What are the key properties of (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 422.50 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-6-ethoxy-6-[[2-(4-ethoxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 54554279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).