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

C10H12N2Na2O7S — CID 53321736

IUPACdisodium;(2S,5R,6R)-6-(carboxylatomethylamino)-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](NCC(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C10H14N2O7S.2Na/c1-10(2)6(9(16)17)12-7(15)5(11-3-4(13)14)8(12)20(10,18)19;;/h5-6,8,11H,3H2,1-2H3,(H,13,14)(H,16,17);;/q;2*+1/p-2/t5-,6+,8-;;/m1../s1
InChIKeyPQDOEERCGASABZ-DJVKKHGRSA-L
MW350.26 g/mol
LogP-10.80
Rot. Bonds4

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

disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53321736) has the molecular formula C10H12N2Na2O7S and a molecular weight of 350.26 g/mol. Its IUPAC name is disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-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-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53321736
Molecular FormulaC10H12N2Na2O7S
Molecular Weight350.26 g/mol
Exact Mass350.02
IUPAC Namedisodium;(2S,5R,6R)-6-(carboxylatomethylamino)-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](NCC(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+]
InChIInChI=1S/C10H14N2O7S.2Na/c1-10(2)6(9(16)17)12-7(15)5(11-3-4(13)14)8(12)20(10,18)19;;/h5-6,8,11H,3H2,1-2H3,(H,13,14)(H,16,17);;/q;2*+1/p-2/t5-,6+,8-;;/m1../s1
InChIKeyPQDOEERCGASABZ-DJVKKHGRSA-L
XLogP-10.80
TPSA146.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 5-10.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Sulbactam Sodium
CID 23663973
(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7057887
(2S,5R,6R)-6-(aminomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13270151
Sodium 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate
CID 23687233
6-Sulfoaminopenicillanic acid
CID 134331
Sulbactam anion
CID 6971136
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53316464
sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53322130
sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53322132
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53324783
3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide
CID 3400406
Sulbactam Impurity 8
CID 11806998

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-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-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53321736) is disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-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-(carboxylatomethylamino)-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-(carboxylatomethylamino)-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](NCC(=O)[O-])[C@H]2S1(=O)=O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PQDOEERCGASABZ-DJVKKHGRSA-L. The full InChI is InChI=1S/C10H14N2O7S.2Na/c1-10(2)6(9(16)17)12-7(15)5(11-3-4(13)14)8(12)20(10,18)19;;/h5-6,8,11H,3H2,1-2H3,(H,13,14)(H,16,17);;/q;2*+1/p-2/t5-,6+,8-;;/m1../s1.
What are the key properties of disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 350.26 g/mol, XLogP of -10.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53321736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).