2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C23H28N2O6S — CID 10276345

IUPAC2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=S)c1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C([C@@H](C)O)C3C2)cc1
InChIInChI=1S/C23H28N2O6S/c1-12(26)17-16-10-15(13-6-8-14(9-7-13)19(32)24-5)18(25(16)20(17)27)21(28)30-11-31-22(29)23(2,3)4/h6-9,12,16-17,26H,10-11H2,1-5H3,(H,24,32)/t12-,16?,17?/m1/s1
InChIKeyLXSQBAWMPFZHMP-AXOLYNHLSA-N
MW460.55 g/mol
LogP1.99
Rot. Bonds6

About 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 10276345) has the molecular formula C23H28N2O6S and a molecular weight of 460.55 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID10276345
Molecular FormulaC23H28N2O6S
Molecular Weight460.55 g/mol
Exact Mass460.17
IUPAC Name2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCNC(=S)c1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C([C@@H](C)O)C3C2)cc1
InChIInChI=1S/C23H28N2O6S/c1-12(26)17-16-10-15(13-6-8-14(9-7-13)19(32)24-5)18(25(16)20(17)27)21(28)30-11-31-22(29)23(2,3)4/h6-9,12,16-17,26H,10-11H2,1-5H3,(H,24,32)/t12-,16?,17?/m1/s1
InChIKeyLXSQBAWMPFZHMP-AXOLYNHLSA-N
XLogP1.99
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamothioyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059719
2,2-dimethylpropanoyloxymethyl 3-[4-(dimethylcarbamoyl)phenyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059711
2,2-dimethylpropanoyloxymethyl 6-(1-hydroxyethyl)-3-[5-(methylcarbamothioyl)thiophen-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 21059736
sodium;2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate;(5R,6S)-3-[4-(ethylcarbamoyl)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 159244516
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[3-[2-(methylamino)-2-oxoethyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844562
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(pyridine-4-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844363
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-(2-hydroxyphenyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 18451722
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-(1H-pyrrole-2-carbonylamino)phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844245
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[[(1-methylimidazole-2-carbonyl)amino]methyl]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844428
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[4-[(thiophene-2-carbonylamino)methyl]phenyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844460
2,2-dimethylpropanoyloxymethyl (5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[4-[(1-methylimidazol-4-yl)carbamoylamino]phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844795
2,2-dimethylpropanoyloxymethyl (5R,6S)-3-[3-(1-aminoethylideneamino)phenyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 58844465

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 10276345) is 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CNC(=S)c1ccc(C2=C(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)C([C@@H](C)O)C3C2)cc1.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is LXSQBAWMPFZHMP-AXOLYNHLSA-N. The full InChI is InChI=1S/C23H28N2O6S/c1-12(26)17-16-10-15(13-6-8-14(9-7-13)19(32)24-5)18(25(16)20(17)27)21(28)30-11-31-22(29)23(2,3)4/h6-9,12,16-17,26H,10-11H2,1-5H3,(H,24,32)/t12-,16?,17?/m1/s1.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 6-[(1R)-1-hydroxyethyl]-3-[4-(methylcarbamothioyl)phenyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 10276345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).