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

C10H13N2NaO7S — CID 53319512

IUPACsodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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)NO)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H14N2O7S.Na/c1-10(2)6(9(15)16)12-7(14)4(3-5(13)11-17)8(12)20(10,18)19;/h4,6,8,17H,3H2,1-2H3,(H,11,13)(H,15,16);/q;+1/p-1/t4-,6+,8-;/m1./s1
InChIKeyAXOFTDAHYITYHZ-PGPOWMLISA-M
MW328.28 g/mol
LogP-6.00
Rot. Bonds3

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

sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53319512) has the molecular formula C10H13N2NaO7S and a molecular weight of 328.28 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53319512
Molecular FormulaC10H13N2NaO7S
Molecular Weight328.28 g/mol
Exact Mass328.03
IUPAC Namesodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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)NO)[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C10H14N2O7S.Na/c1-10(2)6(9(15)16)12-7(14)4(3-5(13)11-17)8(12)20(10,18)19;/h4,6,8,17H,3H2,1-2H3,(H,11,13)(H,15,16);/q;+1/p-1/t4-,6+,8-;/m1./s1
InChIKeyAXOFTDAHYITYHZ-PGPOWMLISA-M
XLogP-6.00
TPSA143.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-6.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
Sulbactam Impurity 8
CID 11806998
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
disodium;(2S,5R,6R)-6-(carboxylatomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53324785
Sodium 1,1-dioxopenicillanate
CID 23691718
(2S,5R,6R)-6-azaniumyl-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53325580
(2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 53319513
(2S,5R,6R)-6-(azaniumylmethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53324780
(2S,5R,6R)-6-(carboxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 53324786

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53319512) is sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-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-[2-(hydroxyamino)-2-oxoethyl]-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)NO)[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AXOFTDAHYITYHZ-PGPOWMLISA-M. The full InChI is InChI=1S/C10H14N2O7S.Na/c1-10(2)6(9(15)16)12-7(14)4(3-5(13)11-17)8(12)20(10,18)19;/h4,6,8,17H,3H2,1-2H3,(H,11,13)(H,15,16);/q;+1/p-1/t4-,6+,8-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 328.28 g/mol, XLogP of -6.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53319512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).