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

C10H13N2NaO6S — CID 53322130

IUPACsodium (2S,5R,6R)-6-(formamidomethyl)-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](CNC=O)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H14N2O6S.Na/c1-10(2)6(9(15)16)12-7(14)5(3-11-4-13)8(12)19(10,17)18;/h4-6,8H,3H2,1-2H3,(H,11,13)(H,15,16);/q;+1/p-1/t5-,6+,8-;/m1./s1
InChIKeyRSXBISVPPUDQMZ-XJNRBXITSA-M
MW312.28 g/mol
LogP-6.15
Rot. Bonds4

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

sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53322130) has the molecular formula C10H13N2NaO6S and a molecular weight of 312.28 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53322130
Molecular FormulaC10H13N2NaO6S
Molecular Weight312.28 g/mol
Exact Mass312.04
IUPAC Namesodium (2S,5R,6R)-6-(formamidomethyl)-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](CNC=O)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H14N2O6S.Na/c1-10(2)6(9(15)16)12-7(14)5(3-11-4-13)8(12)19(10,17)18;/h4-6,8H,3H2,1-2H3,(H,11,13)(H,15,16);/q;+1/p-1/t5-,6+,8-;/m1./s1
InChIKeyRSXBISVPPUDQMZ-XJNRBXITSA-M
XLogP-6.15
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 5-6.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (2S,5R,6R)-6-(formamidomethyl)-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-(aminomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13270151
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-[(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
sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53319512
disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53321736
Sodium 1,1-dioxopenicillanate
CID 23691718
potassium (2S-cis)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide
CID 23664712

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53322130) is sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-(formamidomethyl)-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](CNC=O)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is RSXBISVPPUDQMZ-XJNRBXITSA-M. The full InChI is InChI=1S/C10H14N2O6S.Na/c1-10(2)6(9(15)16)12-7(14)5(3-11-4-13)8(12)19(10,17)18;/h4-6,8H,3H2,1-2H3,(H,11,13)(H,15,16);/q;+1/p-1/t5-,6+,8-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 312.28 g/mol, XLogP of -6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53322130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).