sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H21N2NaO5S — CID 23662917

IUPACsodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCN(CC)C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C14H22N2O5S.Na/c1-5-15(6-2)11(19)8(17)7-10(18)16-9(13(20)21)14(3,4)22-12(7)16;/h7-9,12,17H,5-6H2,1-4H3,(H,20,21);/q;+1/p-1/t7-,8+,9+,12-;/m1./s1
InChIKeyDUXINDKTPLMESV-BFPLXYTGSA-M
MW352.39 g/mol
LogP-4.35
Rot. Bonds5

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

sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662917) has the molecular formula C14H21N2NaO5S and a molecular weight of 352.39 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662917
Molecular FormulaC14H21N2NaO5S
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCN(CC)C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C14H22N2O5S.Na/c1-5-15(6-2)11(19)8(17)7-10(18)16-9(13(20)21)14(3,4)22-12(7)16;/h7-9,12,17H,5-6H2,1-4H3,(H,20,21);/q;+1/p-1/t7-,8+,9+,12-;/m1./s1
InChIKeyDUXINDKTPLMESV-BFPLXYTGSA-M
XLogP-4.35
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-4.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-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,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662917) is sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN(CC)C(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DUXINDKTPLMESV-BFPLXYTGSA-M. The full InChI is InChI=1S/C14H22N2O5S.Na/c1-5-15(6-2)11(19)8(17)7-10(18)16-9(13(20)21)14(3,4)22-12(7)16;/h7-9,12,17H,5-6H2,1-4H3,(H,20,21);/q;+1/p-1/t7-,8+,9+,12-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of -4.35, 5 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-[(1S)-2-(diethylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).