(6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H19BrN2O9S — CID 54168931

About (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54168931) has the molecular formula C20H19BrN2O9S and a molecular weight of 543.35 g/mol. Its IUPAC name is (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54168931
• Molecular Formula: C20H19BrN2O9S
• Molecular Weight: 543.35 g/mol
• Exact Mass: 542.00
• IUPAC Name: (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COC1(NC(=O)C(C(=O)O)c2ccccc2)C(=O)N2C(C(=O)O)=C(C(=O)OCCBr)CS[C@H]21
• InChI: InChI=1S/C20H19BrN2O9S/c1-31-20(22-14(24)12(15(25)26)10-5-3-2-4-6-10)18(30)23-13(16(27)28)11(9-33-19(20)23)17(29)32-8-7-21/h2-6,12,19H,7-9H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t12?,19-,20?/m0/s1
• InChIKey: OTQKAFMKDCJIJA-GSBZXEOGSA-N
• XLogP: 0.51
• TPSA: 159.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.35
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54168931) is (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1(NC(=O)C(C(=O)O)c2ccccc2)C(=O)N2C(C(=O)O)=C(C(=O)OCCBr)CS[C@H]21.

What is the InChIKey of (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is OTQKAFMKDCJIJA-GSBZXEOGSA-N. The full InChI is InChI=1S/C20H19BrN2O9S/c1-31-20(22-14(24)12(15(25)26)10-5-3-2-4-6-10)18(30)23-13(16(27)28)11(9-33-19(20)23)17(29)32-8-7-21/h2-6,12,19H,7-9H2,1H3,(H,22,24)(H,25,26)(H,27,28)/t12?,19-,20?/m0/s1.

What are the key properties of (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 543.35 g/mol, XLogP of 0.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-(2-bromoethoxycarbonyl)-7-[(2-carboxy-2-phenylacetyl)amino]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54168931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).