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

C13H19N2NaO4S — CID 23663466

IUPACsodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C13H20N2O4S.Na/c1-12(2,3)11(19)14-6-8(16)15-7(10(17)18)13(4,5)20-9(6)15;/h6-7,9H,1-5H3,(H,14,19)(H,17,18);/q;+1/p-1/t6-,7+,9-;/m1./s1
InChIKeyZQAYEKZXWQJBPA-GJRYXAKSSA-M
MW322.36 g/mol
LogP-3.67
Rot. Bonds2

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

sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23663466) has the molecular formula C13H19N2NaO4S and a molecular weight of 322.36 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23663466
Molecular FormulaC13H19N2NaO4S
Molecular Weight322.36 g/mol
Exact Mass322.10
IUPAC Namesodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C13H20N2O4S.Na/c1-12(2,3)11(19)14-6-8(16)15-7(10(17)18)13(4,5)20-9(6)15;/h6-7,9H,1-5H3,(H,14,19)(H,17,18);/q;+1/p-1/t6-,7+,9-;/m1./s1
InChIKeyZQAYEKZXWQJBPA-GJRYXAKSSA-M
XLogP-3.67
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 5-3.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

CID 11082
CID 11082
CID 71365
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CID 7057887
CID 7057887
CID 9548591
CID 9548591
CID 162
CID 162
CID 12228590
CID 12228590
CID 107556
CID 107556
CID 201537
CID 201537
CID 198349
CID 198349
CID 23687233
CID 23687233
CID 25244809
CID 25244809
CID 25245855
CID 25245855

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23663466) is sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-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-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)N[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-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ZQAYEKZXWQJBPA-GJRYXAKSSA-M. The full InChI is InChI=1S/C13H20N2O4S.Na/c1-12(2,3)11(19)14-6-8(16)15-7(10(17)18)13(4,5)20-9(6)15;/h6-7,9H,1-5H3,(H,14,19)(H,17,18);/q;+1/p-1/t6-,7+,9-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of -3.67, 2 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-(2,2-dimethylpropanoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23663466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).