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113618-91-0 | Propanedioic acid, 2-(2-acetyl-3-amino-2-buten-1-yl)-, 1,3-diethyl ester
CAS No: 113618-91-0 Catalog No: AG000969 MDL No:
Product Description
Catalog Number:
AG000969
Chemical Name:
Propanedioic acid, 2-(2-acetyl-3-amino-2-buten-1-yl)-, 1,3-diethyl ester
CAS Number:
113618-91-0
Molecular Formula:
C13H21NO5
Molecular Weight:
271.3095
IUPAC Name:
diethyl 2-(2-acetyl-3-aminobut-2-enyl)propanedioate
InChI:
InChI=1S/C13H21NO5/c1-5-18-12(16)11(13(17)19-6-2)7-10(8(3)14)9(4)15/h11H,5-7,14H2,1-4H3
InChI Key:
ZLQWHRDZYBBMSA-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)CC(=C(N)C)C(=O)C
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.142g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
271.313g/mol
Monoisotopic Mass:
271.142g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
95.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.4
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