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100373-13-5 | Pentanoic acid, 3-(benzoylamino)-4-oxo-, methyl ester
CAS No: 100373-13-5 Catalog No: AG0001SX MDL No:
Product Description
Catalog Number:
AG0001SX
Chemical Name:
Pentanoic acid, 3-(benzoylamino)-4-oxo-, methyl ester
CAS Number:
100373-13-5
Molecular Formula:
C13H15NO4
Molecular Weight:
249.2625
IUPAC Name:
methyl 3-benzamido-4-oxopentanoate
InChI:
InChI=1S/C13H15NO4/c1-9(15)11(8-12(16)18-2)14-13(17)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,17)
InChI Key:
CLKFNPGWMPRGHS-UHFFFAOYSA-N
SMILES:
COC(=O)CC(C(=O)C)NC(=O)c1ccccc1
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.266g/mol
Monoisotopic Mass:
249.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
72.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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