sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate

C13H16NNaO9S — CID 23722491

IUPACsodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate
SMILESCC1(C)[C@H](C(=O)OCOC(=O)CCC(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C13H17NO9S.Na/c1-13(2)11(14-7(15)5-8(14)24(13,20)21)12(19)23-6-22-10(18)4-3-9(16)17;/h8,11H,3-6H2,1-2H3,(H,16,17);/q;+1/p-1/t8-,11+;/m1./s1
InChIKeyYPCUVSSKSGKHRY-NINOIYOQSA-M
MW385.33 g/mol
LogP-5.30
Rot. Bonds6

About sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate

sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate (PubChem CID 23722491) has the molecular formula C13H16NNaO9S and a molecular weight of 385.33 g/mol. Its IUPAC name is sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate
PubChem CID23722491
Molecular FormulaC13H16NNaO9S
Molecular Weight385.33 g/mol
Exact Mass385.04
IUPAC Namesodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate
SMILESCC1(C)[C@H](C(=O)OCOC(=O)CCC(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C13H17NO9S.Na/c1-13(2)11(14-7(15)5-8(14)24(13,20)21)12(19)23-6-22-10(18)4-3-9(16)17;/h8,11H,3-6H2,1-2H3,(H,16,17);/q;+1/p-1/t8-,11+;/m1./s1
InChIKeyYPCUVSSKSGKHRY-NINOIYOQSA-M
XLogP-5.30
TPSA147.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 5-5.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate?
The IUPAC name of sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate (CID 23722491) is sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate?
The canonical SMILES for sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate is CC1(C)[C@H](C(=O)OCOC(=O)CCC(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate?
The InChIKey is YPCUVSSKSGKHRY-NINOIYOQSA-M. The full InChI is InChI=1S/C13H17NO9S.Na/c1-13(2)11(14-7(15)5-8(14)24(13,20)21)12(19)23-6-22-10(18)4-3-9(16)17;/h8,11H,3-6H2,1-2H3,(H,16,17);/q;+1/p-1/t8-,11+;/m1./s1.
What are the key properties of sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate?
sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate has a molecular weight of 385.33 g/mol, XLogP of -5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate is sourced from PubChem (CID 23722491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).