sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C14H16N3NaO8S — CID 22796529

IUPACsodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(C)(C)[N+](=O)[O-])[C@@H]2SC1.[Na+]
InChIInChI=1S/C14H17N3O8S.Na/c1-6(18)25-4-7-5-26-11-8(10(19)16(11)9(7)12(20)21)15-13(22)14(2,3)17(23)24;/h8,11H,4-5H2,1-3H3,(H,15,22)(H,20,21);/q;+1/p-1/t8?,11-;/m0./s1
InChIKeyPLSBVZLYSVIEBM-YCFJOMISSA-M
MW409.35 g/mol
LogP-4.99
Rot. Bonds6

About sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 22796529) has the molecular formula C14H16N3NaO8S and a molecular weight of 409.35 g/mol. Its IUPAC name is sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID22796529
Molecular FormulaC14H16N3NaO8S
Molecular Weight409.35 g/mol
Exact Mass409.06
IUPAC Namesodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(C)(C)[N+](=O)[O-])[C@@H]2SC1.[Na+]
InChIInChI=1S/C14H17N3O8S.Na/c1-6(18)25-4-7-5-26-11-8(10(19)16(11)9(7)12(20)21)15-13(22)14(2,3)17(23)24;/h8,11H,4-5H2,1-3H3,(H,15,22)(H,20,21);/q;+1/p-1/t8?,11-;/m0./s1
InChIKeyPLSBVZLYSVIEBM-YCFJOMISSA-M
XLogP-4.99
TPSA158.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 5-4.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

sodium 3-(acetyloxymethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23670477
3-(acetyloxymethyl)-7-[(1,5-dimethyl-4-nitropyrazole-3-carbonyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 4773452
tert-butyl (7R)-3-(acetyloxymethyl)-8-oxo-7-[(2,2,2-trifluoroacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88705981
sodium 3-(acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23663396
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 2670
sodium (6R)-3-(acetyloxymethyl)-7-[[2-(4-chloro-3-methyl-1,2-oxazol-5-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 159649670
sodium (6S,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23684977
sodium (6R)-3-(acetyloxymethyl)-7-[[2-[3-(carboxymethyl)-1,2,4-oxadiazol-5-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70608852
(6R,7S)-3-(acetyloxymethyl)-7-[(4-cyanobenzoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 7282223
sodium (6S)-3-(acetyloxymethyl)-7-[[2-[2-(methylamino)-1,3-thiazol-4-yl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88702178
sodium (6R,7R)-3-(acetyloxymethyl)-7-[[2-(5-oxidooxadiazol-3-ium-3-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 22818315

Frequently Asked Questions

What is the IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 22796529) is sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(C)(C)[N+](=O)[O-])[C@@H]2SC1.[Na+].
What is the InChIKey of sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is PLSBVZLYSVIEBM-YCFJOMISSA-M. The full InChI is InChI=1S/C14H17N3O8S.Na/c1-6(18)25-4-7-5-26-11-8(10(19)16(11)9(7)12(20)21)15-13(22)14(2,3)17(23)24;/h8,11H,4-5H2,1-3H3,(H,15,22)(H,20,21);/q;+1/p-1/t8?,11-;/m0./s1.
What are the key properties of sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 409.35 g/mol, XLogP of -4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6S)-3-(acetyloxymethyl)-7-[(2-methyl-2-nitropropanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 22796529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).