sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H21N2NaO6S — CID 53322132

IUPACsodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)NC[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIInChI=1S/C14H22N2O6S.Na/c1-13(2,3)12(20)15-6-7-9(17)16-8(11(18)19)14(4,5)23(21,22)10(7)16;/h7-8,10H,6H2,1-5H3,(H,15,20)(H,18,19);/q;+1/p-1/t7-,8+,10-;/m1./s1
InChIKeyAFJHFUFEHXUPTO-JUHCGIOYSA-M
MW368.39 g/mol
LogP-4.74
Rot. Bonds3

About sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 53322132) has the molecular formula C14H21N2NaO6S and a molecular weight of 368.39 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID53322132
Molecular FormulaC14H21N2NaO6S
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Namesodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)C(=O)NC[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+]
InChIInChI=1S/C14H22N2O6S.Na/c1-13(2,3)12(20)15-6-7-9(17)16-8(11(18)19)14(4,5)23(21,22)10(7)16;/h7-8,10H,6H2,1-5H3,(H,15,20)(H,18,19);/q;+1/p-1/t7-,8+,10-;/m1./s1
InChIKeyAFJHFUFEHXUPTO-JUHCGIOYSA-M
XLogP-4.74
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 5-4.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulbactam Sodium
CID 23663973
(2S,5R,6R)-6-(aminomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 13270151
Sulbactam anion
CID 6971136
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-(trifluoromethylsulfonylamino)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53316464
sodium (2S,5R,6R)-6-(formamidomethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53322130
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(trifluoromethylsulfonylamino)methyl]-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53324783
3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate 4,4-dioxide
CID 3400406
Sulbactam Impurity 8
CID 11806998
4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-((2,2-dimethyl-1-oxopropyl)amino)-7-oxo-, monosodium salt
CID 23663466
sodium (2S,5R,6R)-6-[2-(hydroxyamino)-2-oxoethyl]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53319512
disodium;(2S,5R,6R)-6-(carboxylatomethylamino)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 53321736
Sodium 1,1-dioxopenicillanate
CID 23691718

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 53322132) is sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)C(=O)NC[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S(=O)(=O)[C@H]12.[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is AFJHFUFEHXUPTO-JUHCGIOYSA-M. The full InChI is InChI=1S/C14H22N2O6S.Na/c1-13(2,3)12(20)15-6-7-9(17)16-8(11(18)19)14(4,5)23(21,22)10(7)16;/h7-8,10H,6H2,1-5H3,(H,15,20)(H,18,19);/q;+1/p-1/t7-,8+,10-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 368.39 g/mol, XLogP of -4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(2,2-dimethylpropanoylamino)methyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 53322132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).