1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic acid

2.1.2 InChI

InChI=1S/C15H27N5O6/c1-7(2)12(15(25)26)20-11(22)6-18-14(24)9(4-5-10(17)21)19-13(23)8(3)16/h7-9,12H,4-6,16H2,1-3H3,(H2,17,21)(H,18,24)(H,19,23)(H,20,22)(H,25,26)/t8-,9-,12-/m0/s1

2.1.3 InChI Key

DXRXYJYFADHAPA-AUTRQRHGSA-N

2.2 Other Identifiers

2.2.1 UNII

EJB8KD4JLL

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. L-valine, L-alanyl-l-glutaminylglycyl-

2. 503844-09-5

3. Nmpf-46

4. Ejb8kd4jll

5. Dtxsid80436085

6. Refchem:136160

7. Dtxcid40386911

8. Aqgv

9. Unii-ejb8kd4jll

10. (2s)-2-[[2-[[(2s)-5-amino-2-[[(2s)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-methylbutanoic Acid

11. (2s)-2-((2-(((2s)-5-amino-2-(((2s)-2-aminopropanoyl)amino)-5-oxo-pentanoyl)amino)acetyl)amino)-3-methyl-butanoic Acid

12. Orb1697345

13. Chembl4802142

14. Schembl29360663

15. Akos040751656

16. Da-52777

17. Hy-106279

18. Cs-0025498

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₇N₅O₆
Molecular Weight	373.40 g/mol
XLogP3	-4.6
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	194
Heavy Atom Count	26
Formal Charge	0
Complexity	551
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

Ea-230

Ea-230

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