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

C13H19N2NaO5S — CID 23662919

IUPACsodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)NC(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C13H20N2O5S.Na/c1-5(2)14-9(17)7(16)6-10(18)15-8(12(19)20)13(3,4)21-11(6)15;/h5-8,11,16H,1-4H3,(H,14,17)(H,19,20);/q;+1/p-1/t6-,7+,8+,11-;/m1./s1
InChIKeyHFMWSGWABHFTER-LTWGNPTPSA-M
MW338.36 g/mol
LogP-4.70
Rot. Bonds4

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

sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662919) has the molecular formula C13H19N2NaO5S and a molecular weight of 338.36 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662919
Molecular FormulaC13H19N2NaO5S
Molecular Weight338.36 g/mol
Exact Mass338.09
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)NC(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C13H20N2O5S.Na/c1-5(2)14-9(17)7(16)6-10(18)15-8(12(19)20)13(3,4)21-11(6)15;/h5-8,11,16H,1-4H3,(H,14,17)(H,19,20);/q;+1/p-1/t6-,7+,8+,11-;/m1./s1
InChIKeyHFMWSGWABHFTER-LTWGNPTPSA-M
XLogP-4.70
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 5-4.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-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)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-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)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662919) is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-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)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-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)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)NC(=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)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is HFMWSGWABHFTER-LTWGNPTPSA-M. The full InChI is InChI=1S/C13H20N2O5S.Na/c1-5(2)14-9(17)7(16)6-10(18)15-8(12(19)20)13(3,4)21-11(6)15;/h5-8,11,16H,1-4H3,(H,14,17)(H,19,20);/q;+1/p-1/t6-,7+,8+,11-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 338.36 g/mol, XLogP of -4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-2-(propan-2-ylamino)ethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).