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192049-49-3 | 4-Thia-2,6-diazabicyclo[3.2.0]hept-2-ene-6-acetic acid, α-(1-methylethylidene)-7-oxo-3-(phenylmethyl)-, (4-nitrophenyl)methyl ester, (1R,5R)-
CAS No: 192049-49-3 Catalog No: AG002FLL MDL No:
Product Description
Catalog Number:
AG002FLL
Chemical Name:
4-Thia-2,6-diazabicyclo[3.2.0]hept-2-ene-6-acetic acid, α-(1-methylethylidene)-7-oxo-3-(phenylmethyl)-, (4-nitrophenyl)methyl ester, (1R,5R)-
CAS Number:
192049-49-3
Molecular Formula:
C23H21N3O5S
Molecular Weight:
451.4949
IUPAC Name:
(4-nitrophenyl)methyl 2-[(1R,5R)-3-benzyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-2-enoate
InChI:
InChI=1S/C23H21N3O5S/c1-14(2)20(23(28)31-13-16-8-10-17(11-9-16)26(29)30)25-21(27)19-22(25)32-18(24-19)12-15-6-4-3-5-7-15/h3-11,19,22H,12-13H2,1-2H3/t19-,22-/m1/s1
InChI Key:
IKUFRGFORUKHMI-DENIHFKCSA-N
SMILES:
O=C1[C@H]2N=C(S[C@H]2N1C(=C(C)C)C(=O)OCc1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
EC Number:
606-259-1
Properties
Complexity:
818
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
451.12g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
451.497g/mol
Monoisotopic Mass:
451.12g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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