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

C10H14NNaO4S — CID 70595345

IUPACsodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](CCO)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-10(2)6(9(14)15)11-7(13)5(3-4-12)8(11)16-10;/h5-6,8,12H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1/t5-,6+,8-;/m1./s1
InChIKeyWGPFYGXTGNBNGU-XJNRBXITSA-M
MW267.28 g/mol
LogP-4.20
Rot. Bonds3

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

sodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70595345) has the molecular formula C10H14NNaO4S and a molecular weight of 267.28 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70595345
Molecular FormulaC10H14NNaO4S
Molecular Weight267.28 g/mol
Exact Mass267.05
IUPAC Namesodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H](CCO)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C10H15NO4S.Na/c1-10(2)6(9(14)15)11-7(13)5(3-4-12)8(11)16-10;/h5-6,8,12H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1/t5-,6+,8-;/m1./s1
InChIKeyWGPFYGXTGNBNGU-XJNRBXITSA-M
XLogP-4.20
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-4.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525414
disodium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-sulfonatooxy-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13470842
(2S,6S)-3,3-dimethyl-7-oxo-6-(sulfanylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10308178
sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22796523
sodium (2S,5R,6R)-6-[[ethyl(propan-2-yl)amino]methylideneamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70488073
sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23678519
sodium (2S,5R,6R)-6-[(1R)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70416272
sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(1-methylpyrrol-2-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347742
sodium (2S,5R,6R)-6-(benzenesulfonyloxy)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88732507
potassium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-oxo-3-phenylpropyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347816
disodium bis((2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 70537980
sodium;(2S,5R,6R)-6-[(2,6-dimethoxybenzoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;hydrate
CID 23678596

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-(2-hydroxyethyl)-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-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70595345) is sodium (2S,5R,6R)-6-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H](CCO)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is WGPFYGXTGNBNGU-XJNRBXITSA-M. The full InChI is InChI=1S/C10H15NO4S.Na/c1-10(2)6(9(14)15)11-7(13)5(3-4-12)8(11)16-10;/h5-6,8,12H,3-4H2,1-2H3,(H,14,15);/q;+1/p-1/t5-,6+,8-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-(2-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 267.28 g/mol, XLogP of -4.20, 3 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-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70595345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).