(2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H22N2O6S — CID 70555005

About (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 70555005) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 70555005
• Molecular Formula: C19H22N2O6S
• Molecular Weight: 406.46 g/mol
• Exact Mass: 406.12
• IUPAC Name: (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: COC(=O)C=C1[C@@H](NC(=O)COc2ccccc2)C2SC(C)(C)[C@H](C(=O)O)N12
• InChI: InChI=1S/C19H22N2O6S/c1-19(2)16(18(24)25)21-12(9-14(23)26-3)15(17(21)28-19)20-13(22)10-27-11-7-5-4-6-8-11/h4-9,15-17H,10H2,1-3H3,(H,20,22)(H,24,25)/t15-,16+,17?/m1/s1
• InChIKey: GWYPQXBMWKBKPD-GARXDOFDSA-N
• XLogP: 1.23
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.46
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 70555005) is (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COC(=O)C=C1[C@@H](NC(=O)COc2ccccc2)C2SC(C)(C)[C@H](C(=O)O)N12.

What is the InChIKey of (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is GWYPQXBMWKBKPD-GARXDOFDSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-19(2)16(18(24)25)21-12(9-14(23)26-3)15(17(21)28-19)20-13(22)10-27-11-7-5-4-6-8-11/h4-9,15-17H,10H2,1-3H3,(H,20,22)(H,24,25)/t15-,16+,17?/m1/s1.

What are the key properties of (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-7-(2-methoxy-2-oxoethylidene)-3,3-dimethyl-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 70555005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).