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

C10H14NNaO6S — CID 23701546

IUPACsodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIInChI=1S/C10H15NO6S.Na/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)18(16,17)8(5)11;/h4-6,8,12H,1-3H3,(H,14,15);/q;+1/p-1/t4-,5-,6-,8+;/m0./s1
InChIKeyKDVHTJCEYBGKFO-JJZRXBDJSA-M
MW299.28 g/mol
LogP-5.52
Rot. Bonds2

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

sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23701546) has the molecular formula C10H14NNaO6S and a molecular weight of 299.28 g/mol. Its IUPAC name is sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23701546
Molecular FormulaC10H14NNaO6S
Molecular Weight299.28 g/mol
Exact Mass299.04
IUPAC Namesodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC[C@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIInChI=1S/C10H15NO6S.Na/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)18(16,17)8(5)11;/h4-6,8,12H,1-3H3,(H,14,15);/q;+1/p-1/t4-,5-,6-,8+;/m0./s1
InChIKeyKDVHTJCEYBGKFO-JJZRXBDJSA-M
XLogP-5.52
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-5.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-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 sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23701546) is sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-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,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C[C@H](O)[C@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+].
What is the InChIKey of sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is KDVHTJCEYBGKFO-JJZRXBDJSA-M. The full InChI is InChI=1S/C10H15NO6S.Na/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)18(16,17)8(5)11;/h4-6,8,12H,1-3H3,(H,14,15);/q;+1/p-1/t4-,5-,6-,8+;/m0./s1.
What are the key properties of sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 299.28 g/mol, XLogP of -5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6S)-6-[(1S)-1-hydroxyethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23701546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).