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

C15H21N2NaO6S — CID 23662928

IUPACsodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCC(O)CC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C15H22N2O6S.Na/c1-15(2)10(14(22)23)17-11(20)8(13(17)24-15)9(19)12(21)16-5-3-7(18)4-6-16;/h7-10,13,18-19H,3-6H2,1-2H3,(H,22,23);/q;+1/p-1/t8-,9+,10+,13-;/m1./s1
InChIKeyYNAVLJMZPYCBGM-RYDWJCDWSA-M
MW380.40 g/mol
LogP-5.24
Rot. Bonds3

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

sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23662928) has the molecular formula C15H21N2NaO6S and a molecular weight of 380.40 g/mol. Its IUPAC name is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-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)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23662928
Molecular FormulaC15H21N2NaO6S
Molecular Weight380.40 g/mol
Exact Mass380.10
IUPAC Namesodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCC(O)CC3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChIInChI=1S/C15H22N2O6S.Na/c1-15(2)10(14(22)23)17-11(20)8(13(17)24-15)9(19)12(21)16-5-3-7(18)4-6-16;/h7-10,13,18-19H,3-6H2,1-2H3,(H,22,23);/q;+1/p-1/t8-,9+,10+,13-;/m1./s1
InChIKeyYNAVLJMZPYCBGM-RYDWJCDWSA-M
XLogP-5.24
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 5-5.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-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)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23662928) is sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-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)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-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)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@@H]2[C@H]([C@H](O)C(=O)N3CCC(O)CC3)C(=O)N2[C@H]1C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is YNAVLJMZPYCBGM-RYDWJCDWSA-M. The full InChI is InChI=1S/C15H22N2O6S.Na/c1-15(2)10(14(22)23)17-11(20)8(13(17)24-15)9(19)12(21)16-5-3-7(18)4-6-16;/h7-10,13,18-19H,3-6H2,1-2H3,(H,22,23);/q;+1/p-1/t8-,9+,10+,13-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of -5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23662928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).