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

C10H13N2NaO5S — CID 23662907

IUPACsodium (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(N)=O)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C10H14N2O5S.Na/c1-10(2)5(9(16)17)12-7(15)3(8(12)18-10)4(13)6(11)14;/h3-5,8,13H,1-2H3,(H2,11,14)(H,16,17);/q;+1/p-1/t3-,4+,5+,8-;/m1./s1
InChIKeyISYGGCAWYDSGGA-NCGZSMDWSA-M
MW296.28 g/mol
LogP-5.74
Rot. Bonds3

About sodium (2S,5R,6R)-6-[(1S)-2-amino-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-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662907) has the molecular formula C10H13N2NaO5S and a molecular weight of 296.28 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-2-amino-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-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662907
Molecular FormulaC10H13N2NaO5S
Molecular Weight296.28 g/mol
Exact Mass296.04
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(N)=O)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C10H14N2O5S.Na/c1-10(2)5(9(16)17)12-7(15)3(8(12)18-10)4(13)6(11)14;/h3-5,8,13H,1-2H3,(H2,11,14)(H,16,17);/q;+1/p-1/t3-,4+,5+,8-;/m1./s1
InChIKeyISYGGCAWYDSGGA-NCGZSMDWSA-M
XLogP-5.74
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-5.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (2S,5R,6R)-6-[(1S)-2-amino-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-amino-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-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662907) is sodium (2S,5R,6R)-6-[(1S)-2-amino-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-amino-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-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H]([C@H](O)C(N)=O)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1S)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ISYGGCAWYDSGGA-NCGZSMDWSA-M. The full InChI is InChI=1S/C10H14N2O5S.Na/c1-10(2)5(9(16)17)12-7(15)3(8(12)18-10)4(13)6(11)14;/h3-5,8,13H,1-2H3,(H2,11,14)(H,16,17);/q;+1/p-1/t3-,4+,5+,8-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-2-amino-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-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 296.28 g/mol, XLogP of -5.74, 3 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)-2-amino-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).