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

C14H21N2NaO5S — CID 23662911

IUPACsodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C14H22N2O5S.Na/c1-13(2,3)15-9(18)7(17)6-10(19)16-8(12(20)21)14(4,5)22-11(6)16;/h6-8,11,17H,1-5H3,(H,15,18)(H,20,21);/q;+1/p-1/t6-,7+,8+,11-;/m1./s1
InChIKeyPVORDWGCAMVSEU-LTWGNPTPSA-M
MW352.39 g/mol
LogP-4.31
Rot. Bonds3

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

sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662911) has the molecular formula C14H21N2NaO5S and a molecular weight of 352.39 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662911
Molecular FormulaC14H21N2NaO5S
Molecular Weight352.39 g/mol
Exact Mass352.11
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H](O)[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-].[Na+]
InChIInChI=1S/C14H22N2O5S.Na/c1-13(2,3)15-9(18)7(17)6-10(19)16-8(12(20)21)14(4,5)22-11(6)16;/h6-8,11,17H,1-5H3,(H,15,18)(H,20,21);/q;+1/p-1/t6-,7+,8+,11-;/m1./s1
InChIKeyPVORDWGCAMVSEU-LTWGNPTPSA-M
XLogP-4.31
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 5-4.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-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

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662911) is sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-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-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(C)(C)NC(=O)[C@@H](O)[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-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is PVORDWGCAMVSEU-LTWGNPTPSA-M. The full InChI is InChI=1S/C14H22N2O5S.Na/c1-13(2,3)15-9(18)7(17)6-10(19)16-8(12(20)21)14(4,5)22-11(6)16;/h6-8,11,17H,1-5H3,(H,15,18)(H,20,21);/q;+1/p-1/t6-,7+,8+,11-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 352.39 g/mol, XLogP of -4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(1S)-2-(tert-butylamino)-1-hydroxy-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).