868539-99-5

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1 Suppliers, 1 End Use APIs, 10 Related Intermediates

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10 Related Intermediates

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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

868539-99-5

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 Formula	C₂₈H₃₆F₃N₃O₆
Molecular Weight	567.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	13
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	148
Heavy Atom Count	40
Formal Charge	0
Complexity	696
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	2