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

C12H16N3NaO6S — CID 22796523

IUPACsodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])[N+](=O)[O-].[Na+]
InChIInChI=1S/C12H17N3O6S.Na/c1-4-5(15(20)21)8(16)13-6-9(17)14-7(11(18)19)12(2,3)22-10(6)14;/h5-7,10H,4H2,1-3H3,(H,13,16)(H,18,19);/q;+1/p-1/t5?,6-,7+,10-;/m1./s1
InChIKeyDRSUOYCDNIDIPA-HJOIMMPGSA-M
MW353.33 g/mol
LogP-4.66
Rot. Bonds5

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

sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22796523) has the molecular formula C12H16N3NaO6S and a molecular weight of 353.33 g/mol. Its IUPAC name is sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22796523
Molecular FormulaC12H16N3NaO6S
Molecular Weight353.33 g/mol
Exact Mass353.07
IUPAC Namesodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])[N+](=O)[O-].[Na+]
InChIInChI=1S/C12H17N3O6S.Na/c1-4-5(15(20)21)8(16)13-6-9(17)14-7(11(18)19)12(2,3)22-10(6)14;/h5-7,10H,4H2,1-3H3,(H,13,16)(H,18,19);/q;+1/p-1/t5?,6-,7+,10-;/m1./s1
InChIKeyDRSUOYCDNIDIPA-HJOIMMPGSA-M
XLogP-4.66
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 5-4.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

sodium (2S,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 172897563
sodium (2R,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 135391158
sodium (2S,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139025655
sodium (2S,5R,6R)-6-[[(2S)-2-amino-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 169433505
(2R,5R,6R)-6-[[(2S)-2-azaniumyl-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 7082414
potassium 6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23662393
disodium bis((2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenyl-2-sulfoacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate)
CID 141231736
sodium (2S,5R,6R)-6-[(2-azido-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15574946
sodium 6-[[2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23705144
sodium (2S,5R,6R)-6-hydroxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525414
sodium (2S,6R)-6-[[2-(acetylcarbamoylamino)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23678519
sodium 6-[[2-(1,3-dithiolan-2-ylidene)-3-methoxy-3-oxopropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23675675

Frequently Asked Questions

What is the IUPAC name of sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22796523) is sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])[N+](=O)[O-].[Na+].
What is the InChIKey of sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is DRSUOYCDNIDIPA-HJOIMMPGSA-M. The full InChI is InChI=1S/C12H17N3O6S.Na/c1-4-5(15(20)21)8(16)13-6-9(17)14-7(11(18)19)12(2,3)22-10(6)14;/h5-7,10H,4H2,1-3H3,(H,13,16)(H,18,19);/q;+1/p-1/t5?,6-,7+,10-;/m1./s1.
What are the key properties of sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 353.33 g/mol, XLogP of -4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,5R,6R)-3,3-dimethyl-6-(2-nitrobutanoylamino)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22796523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).