prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H22N2O8S — CID 67784865

IUPACprop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)OCC=C)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C17H22N2O8S/c1-5-7-26-11(21)9-10(20)18-12-14(22)19-13(16(23)27-8-6-2)17(3,4)28(24,25)15(12)19/h5-6,12-13,15H,1-2,7-9H2,3-4H3,(H,18,20)/t12-,13?,15-/m1/s1
InChIKeyUOQACTYPVKWPEU-ILWWEHDPSA-N
MW414.44 g/mol
LogP-0.94
Rot. Bonds8

About prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 67784865) has the molecular formula C17H22N2O8S and a molecular weight of 414.44 g/mol. Its IUPAC name is prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID67784865
Molecular FormulaC17H22N2O8S
Molecular Weight414.44 g/mol
Exact Mass414.11
IUPAC Nameprop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESC=CCOC(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)OCC=C)C(C)(C)S(=O)(=O)[C@H]12
InChIInChI=1S/C17H22N2O8S/c1-5-7-26-11(21)9-10(20)18-12-14(22)19-13(16(23)27-8-6-2)17(3,4)28(24,25)15(12)19/h5-6,12-13,15H,1-2,7-9H2,3-4H3,(H,18,20)/t12-,13?,15-/m1/s1
InChIKeyUOQACTYPVKWPEU-ILWWEHDPSA-N
XLogP-0.94
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

prop-2-enyl (5S,6R)-6-[(3-ethoxy-3-oxopropanoyl)amino]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54529713
prop-2-enyl (5R,6R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67785403
benzyl (2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-(phenylmethoxycarbonylamino)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70566073
(2S,5S,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6562501
(2S,5R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenoxyacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516034
prop-2-enyl (2S,5R,6R)-6-[(1-acetylpyrrol-2-yl)-hydroxymethyl]-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67934115
sodium (2S,5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(2-phenylacetyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23684645
(2S,5R)-6-benzamido-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70516242
(2S,5R,6R)-6-(ethenylsulfonylamino)-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10065713
2,2,2-trichloroethyl (2S,5R,6S)-6-chloro-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70587464
prop-2-enyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[(5R)-6-oxo-6-prop-2-enoxy-5-(prop-2-enoxycarbonylamino)hexanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 15518084
chloromethyl (2S,5R,6R)-6-isothiocyanato-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54500475

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 67784865) is prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is C=CCOC(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)OCC=C)C(C)(C)S(=O)(=O)[C@H]12.
What is the InChIKey of prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is UOQACTYPVKWPEU-ILWWEHDPSA-N. The full InChI is InChI=1S/C17H22N2O8S/c1-5-7-26-11(21)9-10(20)18-12-14(22)19-13(16(23)27-8-6-2)17(3,4)28(24,25)15(12)19/h5-6,12-13,15H,1-2,7-9H2,3-4H3,(H,18,20)/t12-,13?,15-/m1/s1.
What are the key properties of prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 414.44 g/mol, XLogP of -0.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6R)-3,3-dimethyl-4,4,7-trioxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 67784865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).