disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H11NNa2O7S — CID 53324785

IUPACdisodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CC(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C10H13NO7S.2Na/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18;;/h4,6,8H,3H2,1-2H3,(H,12,13)(H,15,16);;/q;2*+1/p-2/t4-,6+,8-;;/m1../s1
InChIKeyLPHPHAFKCAQTQX-QSPJISJUSA-L
MW335.25 g/mol
LogP-9.76
Rot. Bonds3

About disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53324785) has the molecular formula C10H11NNa2O7S and a molecular weight of 335.25 g/mol. Its IUPAC name is disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namedisodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53324785
Molecular FormulaC10H11NNa2O7S
Molecular Weight335.25 g/mol
Exact Mass335.01
IUPAC Namedisodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CC(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C10H13NO7S.2Na/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18;;/h4,6,8H,3H2,1-2H3,(H,12,13)(H,15,16);;/q;2*+1/p-2/t4-,6+,8-;;/m1../s1
InChIKeyLPHPHAFKCAQTQX-QSPJISJUSA-L
XLogP-9.76
TPSA134.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 5-9.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53324785) is disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CC(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is LPHPHAFKCAQTQX-QSPJISJUSA-L. The full InChI is InChI=1S/C10H13NO7S.2Na/c1-10(2)6(9(15)16)11-7(14)4(3-5(12)13)8(11)19(10,17)18;;/h4,6,8H,3H2,1-2H3,(H,12,13)(H,15,16);;/q;2*+1/p-2/t4-,6+,8-;;/m1../s1.
What are the key properties of disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 335.25 g/mol, XLogP of -9.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53324785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).