disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C8H12N2Na2O6S2+2 — CID 21154574

IUPACdisodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NS(=O)(=O)O)C(=O)N2[C@H]1C(=O)O.[Na+].[Na+]
InChIInChI=1S/C8H12N2O6S2.2Na/c1-8(2)4(7(12)13)10-5(11)3(6(10)17-8)9-18(14,15)16;;/h3-4,6,9H,1-2H3,(H,12,13)(H,14,15,16);;/q;2*+1/t3?,4-,6+;;/m0../s1
InChIKeyTVHUCSIGXCTUNY-GKQARRRCSA-N
MW342.31 g/mol
LogP-7.10
Rot. Bonds3

About disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 21154574) has the molecular formula C8H12N2Na2O6S2+2 and a molecular weight of 342.31 g/mol. Its IUPAC name is disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Namedisodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID21154574
Molecular FormulaC8H12N2Na2O6S2+2
Molecular Weight342.31 g/mol
Exact Mass341.99
IUPAC Namedisodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)S[C@@H]2C(NS(=O)(=O)O)C(=O)N2[C@H]1C(=O)O.[Na+].[Na+]
InChIInChI=1S/C8H12N2O6S2.2Na/c1-8(2)4(7(12)13)10-5(11)3(6(10)17-8)9-18(14,15)16;;/h3-4,6,9H,1-2H3,(H,12,13)(H,14,15,16);;/q;2*+1/t3?,4-,6+;;/m0../s1
InChIKeyTVHUCSIGXCTUNY-GKQARRRCSA-N
XLogP-7.10
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 5-7.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-(phenylsulfamoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11726690
(2S,5R)-3,3-dimethyl-7-oxo-6-(pentylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70577990
(2S,5R)-3,3-dimethyl-7-oxo-6-[(2-sulfinylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 88828750
3,3-dimethyl-6-(2-methylsulfanylethylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 153161749
(2S,5R,6R)-3,3-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 57175698
(2S,5R,6R)-6-acetyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54566156
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-bromo-3,3-dimethyl-7-oxo-, potassium salt, [2S-(2alpha,5alpha,6beta)]-
CID 165431262
(2S,5R,6R)-6-[(4-methoxy-4-oxobutanoyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 108797573
3,3-dimethyl-7-oxo-6-[(2-triethylsilylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23266708
azanium;(2S,5R,6R)-6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;chloride
CID 25177356
(2R,5R,6S)-6-[(1R)-1-hydroxyethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 11701918
(2S,5R,6R)-6-[[(2R)-2-amino-2-[(2R,4S)-4-carboxy-5,5-dimethyl-1,3-thiazolidin-2-yl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 172866385

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 21154574) is disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2C(NS(=O)(=O)O)C(=O)N2[C@H]1C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is TVHUCSIGXCTUNY-GKQARRRCSA-N. The full InChI is InChI=1S/C8H12N2O6S2.2Na/c1-8(2)4(7(12)13)10-5(11)3(6(10)17-8)9-18(14,15)16;;/h3-4,6,9H,1-2H3,(H,12,13)(H,14,15,16);;/q;2*+1/t3?,4-,6+;;/m0../s1.
What are the key properties of disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 342.31 g/mol, XLogP of -7.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S,5R)-3,3-dimethyl-7-oxo-6-(sulfoamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 21154574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).