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125008-68-6 | 2-Propenoic acid, 2-(benzoylamino)-3-(dimethylamino)-, methyl ester, (2Z)-
CAS No: 125008-68-6 Catalog No: AG000MZU MDL No:MFCD00202513
Product Description
Catalog Number:
AG000MZU
Chemical Name:
2-Propenoic acid, 2-(benzoylamino)-3-(dimethylamino)-, methyl ester, (2Z)-
CAS Number:
125008-68-6
Molecular Formula:
C13H16N2O3
Molecular Weight:
248.2777
MDL Number:
MFCD00202513
IUPAC Name:
methyl (Z)-2-benzamido-3-(dimethylamino)prop-2-enoate
InChI:
InChI=1S/C13H16N2O3/c1-15(2)9-11(13(17)18-3)14-12(16)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,14,16)/b11-9-
InChI Key:
FVLTUIYGIXNEOM-LUAWRHEFSA-N
SMILES:
COC(=O)/C(=C/N(C)C)/NC(=O)c1ccccc1
Properties
Complexity:
331
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
248.116g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
248.282g/mol
Monoisotopic Mass:
248.116g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
58.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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