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

C8H11N2NaO3S — CID 23687233

IUPACsodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C8H12N2O3S.Na/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;/h3-4,6H,9H2,1-2H3,(H,12,13);/q;+1/p-1/t3-,4+,6-;/m1./s1
InChIKeyFMYDQFVDJWSYTO-ZXSAOVMCSA-M
MW238.24 g/mol
LogP-4.87
Rot. Bonds1

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

sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23687233) has the molecular formula C8H11N2NaO3S and a molecular weight of 238.24 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23687233
Molecular FormulaC8H11N2NaO3S
Molecular Weight238.24 g/mol
Exact Mass238.04
IUPAC Namesodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C8H12N2O3S.Na/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;/h3-4,6H,9H2,1-2H3,(H,12,13);/q;+1/p-1/t3-,4+,6-;/m1./s1
InChIKeyFMYDQFVDJWSYTO-ZXSAOVMCSA-M
XLogP-4.87
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-4.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23687233) is sodium (2S,5R,6R)-6-amino-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-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FMYDQFVDJWSYTO-ZXSAOVMCSA-M. The full InChI is InChI=1S/C8H12N2O3S.Na/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8;/h3-4,6H,9H2,1-2H3,(H,12,13);/q;+1/p-1/t3-,4+,6-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 238.24 g/mol, XLogP of -4.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23687233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).