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Spaglumic Acid 25mg

CAT: 0628-A20356-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0628-A20356-25Size:25 mg
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CAS Number
3106-85-2

Chemical Information

N-Acetylaspartylglutamic acid

Ac-Asp-Glu is a dipeptide composed of N-acetyl-L-aspartic acid and L-glutamic acid joined by a peptide linkage. It has a role as a human metabolite. It is functionally related to a L-glutamic acid and a N-acetyl-L-aspartic acid. It is a conjugate acid of an Ac-Asp-Glu(3-).

CAS Number3106-85-2
PubChem CID188803
IUPAC Name(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]pentanedioic acid
Molecular FormulaC11H16N2O8
Molecular Weight304.25
XLogP-2.1
Topological Polar Surface Area170
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Heavy Atom Count21
Formal Charge0
Complexity448
SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1
InChIKey
OPVPGKGADVGKTG-BQBZGAKWSA-N
Chemical Structure
2D Structure
2D structure of N-Acetylaspartylglutamic acid
CAS: 3106-85-2
CID: 188803
Formula: C11H16N2O8
MW: 304.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.25
XLogP3-2.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass304.09066547
Monoisotopic Mass304.09066547
Topological Polar Surface Area170 Ų
Heavy Atom Count21
Formal Charge0
Complexity448
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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