3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid

C12H15NO9S — CID 14479940

IUPAC3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid
SMILESCC1(C)[C@H](C(=O)OCOC(=O)CC(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C12H15NO9S/c1-12(2)10(13-6(14)3-7(13)23(12,19)20)11(18)22-5-21-9(17)4-8(15)16/h7,10H,3-5H2,1-2H3,(H,15,16)/t7-,10+/m1/s1
InChIKeyXLKJSJSZXSYHNS-XCBNKYQSSA-N
MW349.32 g/mol
LogP-1.36
Rot. Bonds5

About 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid

3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid (PubChem CID 14479940) has the molecular formula C12H15NO9S and a molecular weight of 349.32 g/mol. Its IUPAC name is 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid
PubChem CID14479940
Molecular FormulaC12H15NO9S
Molecular Weight349.32 g/mol
Exact Mass349.05
IUPAC Name3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid
SMILESCC1(C)[C@H](C(=O)OCOC(=O)CC(=O)O)N2C(=O)C[C@H]2S1(=O)=O
InChIInChI=1S/C12H15NO9S/c1-12(2)10(13-6(14)3-7(13)23(12,19)20)11(18)22-5-21-9(17)4-8(15)16/h7,10H,3-5H2,1-2H3,(H,15,16)/t7-,10+/m1/s1
InChIKeyXLKJSJSZXSYHNS-XCBNKYQSSA-N
XLogP-1.36
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 5-1.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sulbactam
CID 130313
Sulbactam Pivoxil
CID 9997821
Pivoxil Sulbactam
CID 50491
(2S,5R,6R)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 9852179
(2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91937850
(2S,5R,6S)-6-Hydroxymethyl-3,3-dimethyl-4,4,7-trioxo-4lambda*6*-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
CID 15535824
3,3-Dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid 4,4-dioxide
CID 5316
6-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-6-oxohexanoic acid
CID 13343977
5-[([[(2S,5R)-3,3-Dimethyl-4,4-dioxido-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-YL]carbonyl]oxy)methoxy]-5-oxopentanoic acid
CID 13343981
3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-2,2-dimethyl-3-oxopropanoic acid
CID 13343987
oxan-4-yloxycarbonyloxymethyl (2S,5R,6R)-6-(hydroxymethyl)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11223928
Pivoxilsulbactam
CID 45358083

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid (CID 14479940) is 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid is CC1(C)[C@H](C(=O)OCOC(=O)CC(=O)O)N2C(=O)C[C@H]2S1(=O)=O.
What is the InChIKey of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid?
The InChIKey is XLKJSJSZXSYHNS-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H15NO9S/c1-12(2)10(13-6(14)3-7(13)23(12,19)20)11(18)22-5-21-9(17)4-8(15)16/h7,10H,3-5H2,1-2H3,(H,15,16)/t7-,10+/m1/s1.
What are the key properties of 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid?
3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid has a molecular weight of 349.32 g/mol, XLogP of -1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 14479940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).