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820960-74-5 | Aspartic acid, N-(4-cyanobutyl)-, diethyl ester
CAS No: 820960-74-5 Catalog No: AG004X2G MDL No:
Product Description
Catalog Number:
AG004X2G
Chemical Name:
Aspartic acid, N-(4-cyanobutyl)-, diethyl ester
CAS Number:
820960-74-5
Molecular Formula:
C13H22N2O4
Molecular Weight:
270.3248
IUPAC Name:
diethyl (2S)-2-(4-cyanobutylamino)butanedioate
InChI:
InChI=1S/C13H22N2O4/c1-3-18-12(16)10-11(13(17)19-4-2)15-9-7-5-6-8-14/h11,15H,3-7,9-10H2,1-2H3/t11-/m0/s1
InChI Key:
BBEMILWVSZGIAJ-NSHDSACASA-N
SMILES:
CCOC(=O)[C@H](CC(=O)OCC)NCCCCC#N
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
270.158g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
270.329g/mol
Monoisotopic Mass:
270.158g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
88.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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