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2D Structure
Also known as: 868539-99-5, (s)-methyl 2-((s)-2-((s)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2,2,2-trifluoroacetate, C28h36f3n3o6, L-phenylalanine, (as)-a-aminobenzenebutanoyl-l-leucyl-, methyl ester,mono(trifluoroacetate), Methyl (2s)-2-[[(2s)-2-[[(2s)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid, (s)-methyl 2-((s)-2-((s)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate trifluoroacetate
Molecular Formula
C28H36F3N3O6
Molecular Weight
567.6  g/mol
InChI Key
LAPJYAIMBWUZSL-RGRVRPFLSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
2.1.2 InChI
InChI=1S/C26H35N3O4.C2HF3O2/c1-18(2)16-22(28-24(30)21(27)15-14-19-10-6-4-7-11-19)25(31)29-23(26(32)33-3)17-20-12-8-5-9-13-20;3-2(4,5)1(6)7/h4-13,18,21-23H,14-17,27H2,1-3H3,(H,28,30)(H,29,31);(H,6,7)/t21-,22-,23-;/m0./s1
2.1.3 InChI Key
LAPJYAIMBWUZSL-RGRVRPFLSA-N
2.2 Synonyms
2.2.1 MeSH Synonyms

1. (none)

2.2.2 Depositor-Supplied Synonyms

1. 868539-99-5

2. (s)-methyl 2-((s)-2-((s)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2,2,2-trifluoroacetate

3. C28h36f3n3o6

4. L-phenylalanine, (as)-a-aminobenzenebutanoyl-l-leucyl-, Methyl Ester,mono(trifluoroacetate)

5. Methyl (2s)-2-[[(2s)-2-[[(2s)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic Acid

6. (s)-methyl 2-((s)-2-((s)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate Trifluoroacetate

7. (s)-methyl 2-((s)-2-((s)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate Trifluoroacetic Acid

8. (as)-a-aminobenzenebutanoyl-l-leucyl-l-phenylalanine Methyl Ester Mono(trifluoroacetate)

9. Mfcd28387169

10. Hy-i0749a

11. Akos027339150

12. Ac-29980

13. Cs-15214

14. Da-59541

15. Pd196189

16. Cs-0010197

17. (as)-a-aminobenzenebutanoyl-l-leucyl-l-phenylalanine Methyl Ester 2,2,2-trifluoroacetate

18. (s)-methyl2-((s)-2-((s)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate2,2,2-trifluoroacetate

19. Methyl (2s)-2-[[(2s)-2-[[(2s)-2-amino-4-phenyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-3-phenyl-propanoate;2,2,2-trifluoroacetic Acid

2.3 Create Date
2015-05-06
3 Chemical and Physical Properties
Molecular Weight 567.6 g/mol
Molecular Formula C28H36F3N3O6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area148
Heavy Atom Count40
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2