L-Phenylalanine, N-[N-(trifluoroacetyl)-L-alanyl]-, methyl ester
PubChem CID: 13751946
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| Compound Synonyms | MZLFWWZMQCCXJB-ONGXEEELSA-N, L-Phenylalanine, N-[N-(trifluoroacetyl)-L-alanyl]-, methyl ester, Alanine, 3-phenyl-N-[N-(trifluoroacetyl)-L-alanyl]-, methyl ester, L-, Methyl 3-phenyl-2-((2-[(trifluoroacetyl)amino]propanoyl)amino)propanoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 84.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Dipeptides, Tripeptides |
| Deep Smiles | COC=O)[C@H]Ccccccc6)))))))NC=O)[C@@H]NC=O)CF)F)F))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (2S)-3-phenyl-2-[[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H17F3N2O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MZLFWWZMQCCXJB-ONGXEEELSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | l-phenylalanine,n-[n-(trifluoroacetyl)-l-alanyl]-,methyl ester |
| Esol Class | Soluble |
| Functional Groups | CC(=O)NC, CF, CNC(C)=O, COC(C)=O |
| Compound Name | L-Phenylalanine, N-[N-(trifluoroacetyl)-L-alanyl]-, methyl ester |
| Exact Mass | 346.114 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.114 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H17F3N2O4/c1-9(19-14(23)15(16,17)18)12(21)20-11(13(22)24-2)8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,19,23)(H,20,21)/t9-,11-/m0/s1 |
| Smiles | C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)C(F)(F)F |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Modesta (Plant) Rel Props:Reference:https://doi.org/10.5897/jmpr12.016