disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C15H16N2Na2O6S2+2 — CID 126480106

About disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 126480106) has the molecular formula C15H16N2Na2O6S2+2 and a molecular weight of 430.42 g/mol. Its IUPAC name is disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 126480106
• Molecular Formula: C15H16N2Na2O6S2+2
• Molecular Weight: 430.42 g/mol
• Exact Mass: 430.02
• IUPAC Name: disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3cccs3)C(=O)N2[C@H]1C(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-4-3-5-24-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/t7-,8-,9+,12-;;/m1../s1
• InChIKey: JHEIXNWVYNQSRN-QBGWIPKPSA-N
• XLogP: -5.44
• TPSA: 124.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.42
LogP ≤ 5	-5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 126480106) is disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](C(=O)O)c3cccs3)C(=O)N2[C@H]1C(=O)O.[Na+].[Na+].

What is the InChIKey of disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is JHEIXNWVYNQSRN-QBGWIPKPSA-N. The full InChI is InChI=1S/C15H16N2O6S2.2Na/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-4-3-5-24-6;;/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23);;/q;2*+1/t7-,8-,9+,12-;;/m1../s1.

What are the key properties of disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 430.42 g/mol, XLogP of -5.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 126480106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).