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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 307297-39-8, Epithalon, Epithalone, Ala-glu-asp-gly, Glycine, l-alanyl-l-alpha-glutamyl-l-alpha-aspartyl-, O65p17785g

Molecular Formula

C₁₄H₂₂N₄O₉

Molecular Weight

390.35 g/mol

InChI Key

HGHOBRRUMWJWCU-FXQIFTODSA-N

FDA UNII

O65P17785G

1 2D Structure

Epitalon

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-5-[[(2S)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2.1.2 InChI

InChI=1S/C14H22N4O9/c1-6(15)12(25)17-7(2-3-9(19)20)14(27)18-8(4-10(21)22)13(26)16-5-11(23)24/h6-8H,2-5,15H2,1H3,(H,16,26)(H,17,25)(H,18,27)(H,19,20)(H,21,22)(H,23,24)/t6-,7-,8-/m0/s1

2.1.3 InChI Key

HGHOBRRUMWJWCU-FXQIFTODSA-N

2.1.4 Canonical SMILES

CC(C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O)N

2.1.5 Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O)N

2.2 Other Identifiers

2.2.1 UNII

O65P17785G

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ae-0 Peptide

2. Ala-glu-asp-gly

3. Alanyl-glutamyl-aspartyl-glycine

4. Epithalon

5. Epithalone

2.3.2 Depositor-Supplied Synonyms

1. 307297-39-8

2. Epithalon

3. Epithalone

4. Ala-glu-asp-gly

5. Glycine, L-alanyl-l-alpha-glutamyl-l-alpha-aspartyl-

6. O65p17785g

7. (4s)-4-[[(2s)-2-aminopropanoyl]amino]-5-[[(2s)-3-carboxy-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic Acid

8. 64082-79-7

9. Epithalamin

10. Epithalamine

11. Unii-o65p17785g

12. Ae-0 Peptide

13. L-alanyl-l-&alpha

14. Alanyl-glutamyl-aspartyl-glycine

15. Schembl5685928

16. Dtxsid80952957

17. Glxc-25920

18. Bcp13981

19. Hy-p1149

20. Zinc3966198

21. Ac-33517

22. Cs-0028299

23. Glycine, L-alanyl-l-a-glutamyl-l-a-aspartyl-

24. A14399

25. A876104

26. Glycine, L-alanyl-l-a-glutamyl-l-a-aspartyl- Acetate

27. Q27285389

28. Glycine, L-alanyl-l-.alpha.-glutamyl-l-.alpha.-aspartyl-

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂N₄O₉
Molecular Weight	390.35 g/mol
XLogP3	-5.5
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	12
Exact Mass	390.13867829 g/mol
Monoisotopic Mass	390.13867829 g/mol
Topological Polar Surface Area	225 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	607
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1