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Cyclo (Phe-Asp)

CAT: 0013-GTR19280500-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19280500-01Size:10 mg
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Description
Cyclo (Phe-Asp) is an impurity of Aspartame.
CAS Number
5262-10-2
Smiles
C ([C@H]1C (=O) N[C@@H] (CC (O) =O) C (=O) N1) C2=CC=CC=C2
Molecular Formula
C13H14N2O4
Molecular Weight
262.27
Notes
For research use only.

Chemical Information

(2S,5S)-3,6-Dioxo-5-(phenylmethyl)-2-piperazineacetic acid
CAS Number5262-10-2
PubChem CID111054
IUPAC Name2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetic acid
Molecular FormulaC13H14N2O4
Molecular Weight262.26
XLogP0.2
Topological Polar Surface Area95.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count19
Formal Charge0
Complexity377
SMILES
C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC(=O)O
InChI
InChI=1S/C13H14N2O4/c16-11(17)7-10-13(19)14-9(12(18)15-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2,(H,14,19)(H,15,18)(H,16,17)/t9-,10-/m0/s1
InChIKey
VNHJXYUDIBQDDX-UWVGGRQHSA-N
Chemical Structure
2D Structure
2D structure of (2S,5S)-3,6-Dioxo-5-(phenylmethyl)-2-piperazineacetic acid
CAS: 5262-10-2
CID: 111054
Formula: C13H14N2O4
MW: 262.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.26
XLogP30.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass262.09535693
Monoisotopic Mass262.09535693
Topological Polar Surface Area95.5 Ų
Heavy Atom Count19
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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