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833485-50-0 | L-Aspartic acid, N-[(2E)-3-(2-furanyl)-1-oxo-2-propenyl]-, dimethyl ester
CAS No: 833485-50-0 Catalog No: AG004W5Z MDL No:
Product Description
Catalog Number:
AG004W5Z
Chemical Name:
L-Aspartic acid, N-[(2E)-3-(2-furanyl)-1-oxo-2-propenyl]-, dimethyl ester
CAS Number:
833485-50-0
Molecular Formula:
C13H15NO6
Molecular Weight:
281.2613
IUPAC Name:
dimethyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]butanedioate
InChI:
InChI=1S/C13H15NO6/c1-18-12(16)8-10(13(17)19-2)14-11(15)6-5-9-4-3-7-20-9/h3-7,10H,8H2,1-2H3,(H,14,15)/t10-/m0/s1
InChI Key:
CCHKTSJOPFVVDD-JTQLQIEISA-N
SMILES:
COC(=O)[C@@H](NC(=O)/C=C/c1ccco1)CC(=O)OC
Properties
Complexity:
392
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
281.09g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
281.264g/mol
Monoisotopic Mass:
281.09g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
94.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0.5
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