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N- (E-4-Coumaroyl) -aspartate

CAT: 0013-GTR19279857-01Size: 50 mgDry Ice: NoHazardous: No
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Description
N- (E-4-Coumaroyl) -aspartate is a type of hydroxycinnamic acid amide compound that can be isolated from Arabidopsis cell suspension cultures. It may play a role in metabolic processes specific to the unique metabolites found in these Arabidopsis cell cultures.
CAS Number
151435-24-4
Smiles
C (=C/C (N[C@@H] (CC (O) =O) C (O) =O) =O) \C1=CC=C (O) C=C1
Molecular Formula
C13H13NO6
Molecular Weight
279.25
Notes
For research use only.

Chemical Information

N-Coumaroyl-L-aspartic acid

N-coumaroyl-L-aspartic acid has been reported in Theobroma cacao with data available.

CAS Number151435-24-4
PubChem CID68537088
IUPAC Name(2S)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butanedioic acid
Molecular FormulaC13H13NO6
Molecular Weight279.24
XLogP0.4
Topological Polar Surface Area124
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity398
SMILES
C1=CC(=CC=C1/C=C/C(=O)N[C@@H](CC(=O)O)C(=O)O)O
InChI
InChI=1S/C13H13NO6/c15-9-4-1-8(2-5-9)3-6-11(16)14-10(13(19)20)7-12(17)18/h1-6,10,15H,7H2,(H,14,16)(H,17,18)(H,19,20)/b6-3+/t10-/m0/s1
InChIKey
FKBRNPNAUOXZMQ-YVGDHZEHSA-N
Chemical Structure
2D Structure
2D structure of N-Coumaroyl-L-aspartic acid
CAS: 151435-24-4
CID: 68537088
Formula: C13H13NO6
MW: 279.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight279.24
XLogP30.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass279.07428713
Monoisotopic Mass279.07428713
Topological Polar Surface Area124 Ų
Heavy Atom Count20
Formal Charge0
Complexity398
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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