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27726-32-5 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-trans)- (9CI)
CAS No: 27726-32-5 Catalog No: AG002ULX MDL No:
Product Description
Catalog Number:
AG002ULX
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-3-methyl-8-oxo-, (2,2-dimethyl-1-oxopropoxy)methyl ester, (6R-trans)- (9CI)
CAS Number:
27726-32-5
Molecular Formula:
C14H20N2O5S
Molecular Weight:
328.3840
IUPAC Name:
2,2-dimethylpropanoyloxymethyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChI:
InChI=1S/C14H20N2O5S/c1-7-5-22-11-8(15)10(17)16(11)9(7)12(18)20-6-21-13(19)14(2,3)4/h8,11H,5-6,15H2,1-4H3/t8-,11-/m1/s1
InChI Key:
WYCUHWBZAWSQBN-LDYMZIIASA-N
SMILES:
O=C1[C@@H](N)[C@@H]2N1C(=C(CS2)C)C(=O)OCOC(=O)C(C)(C)C
EC Number:
248-623-9
Properties
Complexity:
552
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
328.109g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
328.383g/mol
Monoisotopic Mass:
328.109g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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