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

C17H22N2O6S — CID 67785403

IUPACprop-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
SMILESC=CCOC(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)OCC=C)C(C)(C)S[C@H]12
InChIInChI=1S/C17H22N2O6S/c1-5-7-24-11(21)9-10(20)18-12-14(22)19-13(16(23)25-8-6-2)17(3,4)26-15(12)19/h5-6,12-13,15H,1-2,7-9H2,3-4H3,(H,18,20)/t12-,13?,15-/m1/s1
InChIKeyQPRFCZKEOADRCC-ILWWEHDPSA-N
MW382.44 g/mol
LogP0.38
Rot. Bonds8

About 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

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 (PubChem CID 67785403) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID67785403
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Nameprop-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
SMILESC=CCOC(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)OCC=C)C(C)(C)S[C@H]12
InChIInChI=1S/C17H22N2O6S/c1-5-7-24-11(21)9-10(20)18-12-14(22)19-13(16(23)25-8-6-2)17(3,4)26-15(12)19/h5-6,12-13,15H,1-2,7-9H2,3-4H3,(H,18,20)/t12-,13?,15-/m1/s1
InChIKeyQPRFCZKEOADRCC-ILWWEHDPSA-N
XLogP0.38
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095
(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
prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(4-methoxycarbonylphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70348179
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
2,2,2-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
prop-2-enyl (2S,5R,6R)-6-[(1S)-1-hydroxy-2-(3-hydroxyphenyl)-2-oxoethyl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70347818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)CC(=O)N[C@@H]1C(=O)N2C(C(=O)OCC=C)C(C)(C)S[C@H]12.
What is the InChIKey of 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?
The InChIKey is QPRFCZKEOADRCC-ILWWEHDPSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-5-7-24-11(21)9-10(20)18-12-14(22)19-13(16(23)25-8-6-2)17(3,4)26-15(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-7-oxo-6-[(3-oxo-3-prop-2-enoxypropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
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 has a molecular weight of 382.44 g/mol, XLogP of 0.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67785403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).