| CAS Number | 868539-99-5 |
| Catalog Number | AG00IE8C(AGN-PC-0V8TEM) |
| Chemical Name | (Alphas)-alpha-aminobenzenebutanoyl-l-leucyl-l-phenylalanine methyl ester mono(trifluoroacetate) |
| IUPAC Name | methyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid |
| 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 |
| InChI Key | LAPJYAIMBWUZSL-RGRVRPFLSA-N |
| MDL Number | MFCD28387169 |
| Molecular Formula | C28H36F3N3O6 |
| Molecular Weight | 567.5971 |
| SMILES | CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)NC(=O)[C@H](CCc2ccccc2)N.C(=O)(C(F)(F)F)O |
| Synonyms | 868539-99-5,
(alphaS)-alpha-Aminobenzenebutanoyl-L-leucyl-L-phenylalanine methyl ester mono(trifluoroacetate),
(S)-methyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate trifluoroacetate,
(S)-Methyl 2-((S)-2-((S)-2-aMino-4-phenylbutanaMido)-4-MethylpentanaMido)-3-phenylpropanoate trifluoroacetic acid,
MFCD28387169,
AKOS027339150,
AC-29980,
CS-15214,
L-Phenylalanine, (aS)-a-aminobenzenebutanoyl-L-leucyl-, methyl ester,mono(trifluoroacetate),
methyl ((S)-2-amino-4-phenylbutanoyl)-L-leucyl-L-phenylalaninate 2,2,2-trifluoroacetat,
LAPJYAIMBWUZSL-RGRVRPFLSA-N,
ACN-045535,
(S)-Methyl 2-((S)-2-((S)-2-amino-4-phenylbutanamido)-4-methylpentanamido)-3-phenylpropanoate 2,2,2-trifluoroacetate,
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| Complexity | 696 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 567.256g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 4 |
| Isotope Atom Count | 0 |
| Molecular Weight | 567.606g/mol |
| Monoisotopic Mass | 567.256g/mol |
| Rotatable Bond Count | 13 |
| Topological Polar Surface Area | 148A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
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