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

C9H13N2NaO6S — CID 23692469

IUPACsodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCONC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C9H14N2O6S.Na/c1-9(4-10-17-2)7(8(13)14)11-5(12)3-6(11)18(9,15)16;/h6-7,10H,3-4H2,1-2H3,(H,13,14);/q;+1/p-1/t6-,7+,9+;/m1./s1
InChIKeyULFFYRLZRHDLJR-ZWMNMXSTSA-M
MW300.27 g/mol
LogP-5.99
Rot. Bonds4

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

sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 23692469) has the molecular formula C9H13N2NaO6S and a molecular weight of 300.27 g/mol. Its IUPAC name is sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID23692469
Molecular FormulaC9H13N2NaO6S
Molecular Weight300.27 g/mol
Exact Mass300.04
IUPAC Namesodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCONC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+]
InChIInChI=1S/C9H14N2O6S.Na/c1-9(4-10-17-2)7(8(13)14)11-5(12)3-6(11)18(9,15)16;/h6-7,10H,3-4H2,1-2H3,(H,13,14);/q;+1/p-1/t6-,7+,9+;/m1./s1
InChIKeyULFFYRLZRHDLJR-ZWMNMXSTSA-M
XLogP-5.99
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-5.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

sodium (2S,3R,5S)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67894361
sodium (2S,3R,5R)-3-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23697909
disodium;(2S,3S,5S)-3-[(4-carboxylatotriazol-1-yl)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70471506
sodium (2S,3R,5R)-3-methyl-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfonylmethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23671826
(3R)-3-(hydroxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 146160268
3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 74079935
sodium (2S,3R,5R)-3-methyl-4,4,7-trioxo-3-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23697911
sodium 4-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-4-oxobutanoate
CID 23722491
iodomethyl 3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12834305
acetyloxymethyl (2S,3R,5R)-3-(acetyloxymethyl)-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22814938
(2S,3S)-3-[2-(4-methoxyphenoxy)-2-oxoethyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 90663392
sodium (2S,3R,5R)-3-methyl-3-[(E)-1,2-oxazol-5-ylmethoxyiminomethyl]-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23692178

Frequently Asked Questions

What is the IUPAC name of sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 23692469) is sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CONC[C@@]1(C)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O.[Na+].
What is the InChIKey of sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is ULFFYRLZRHDLJR-ZWMNMXSTSA-M. The full InChI is InChI=1S/C9H14N2O6S.Na/c1-9(4-10-17-2)7(8(13)14)11-5(12)3-6(11)18(9,15)16;/h6-7,10H,3-4H2,1-2H3,(H,13,14);/q;+1/p-1/t6-,7+,9+;/m1./s1.
What are the key properties of sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 300.27 g/mol, XLogP of -5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,3S,5R)-3-[(methoxyamino)methyl]-3-methyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 23692469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).