sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C11H14NNaO4S — CID 122174210

IUPACsodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+]
InChIInChI=1S/C11H15NO4S.Na/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3;/h4-7,13H,1-3H3,(H,15,16);/q;+1/p-1/t4-,5-,6-,7-;/m1./s1
InChIKeyPZKUVSXMFXWIPM-QKVQOOBNSA-M
MW279.29 g/mol
LogP-3.83
Rot. Bonds3

About sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 122174210) has the molecular formula C11H14NNaO4S and a molecular weight of 279.29 g/mol. Its IUPAC name is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID122174210
Molecular FormulaC11H14NNaO4S
Molecular Weight279.29 g/mol
Exact Mass279.05
IUPAC Namesodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+]
InChIInChI=1S/C11H15NO4S.Na/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3;/h4-7,13H,1-3H3,(H,15,16);/q;+1/p-1/t4-,5-,6-,7-;/m1./s1
InChIKeyPZKUVSXMFXWIPM-QKVQOOBNSA-M
XLogP-3.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-3.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 122174210) is sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@@H](C)O)[C@H]2[C@H]1C.[Na+].
What is the InChIKey of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is PZKUVSXMFXWIPM-QKVQOOBNSA-M. The full InChI is InChI=1S/C11H15NO4S.Na/c1-4-7-6(5(2)13)10(14)12(7)8(11(15)16)9(4)17-3;/h4-7,13H,1-3H3,(H,15,16);/q;+1/p-1/t4-,5-,6-,7-;/m1./s1.
What are the key properties of sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 279.29 g/mol, XLogP of -3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-3-methylsulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 122174210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).