Linatine
PubChem CID: 160920
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| Compound Synonyms | Linatine, 10139-06-7, N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine, 1-((N-gamma-L-Glutamyl)amino)-D-proline, UNII-HF0076XF4P, HF0076XF4P, Glutamine, N-(D-2-carboxy-1-pyrrolidinyl)-, L-, LINATINE [MI], N-(gamma-L-Glutamyl)amino-D-proline, CHEBI:28004, 1-((N-gamma-Glu)-amino)-Pro, (2R)-1-[[(4S)-4-amino-4-carboxybutanoyl]amino]pyrrolidine-2-carboxylic acid, 1-[n-(g-l-glutamyl)amino]-d-proline, N(5)-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine, D-Proline, 1-((4-amino-4-carboxy-1-oxobutyl)amino)-, (S)-, ((S)-4-amino-4-carboxybutanamido)-D-proline, D-PROLINE, 1-(((4S)-4-AMINO-4-CARBOXY-1-OXOBUTYL)AMINO)-, 1-[(N-gamma-l-glutamyl)amino]-d-proline, N(5)-((2R)-2-carboxypyrrolidin-1-yl)-L-glutamine, 1-((4-Amino-4-carboxy-1-hydroxybutylidene)amino)pyrrolidine-2-carboxylate, 1-[(4-Amino-4-carboxy-1-hydroxybutylidene)amino]pyrrolidine-2-carboxylate, (2R)-1-(((4S)-4-amino-4-carboxybutanoyl)amino)pyrrolidine-2-carboxylic acid, 1-(N-(g-L-Glutamyl)amino)-D-proline, GAMMA-GLUTAMYL-1-AMINO-D-PROLINE, NN-((2R)-2-Carboxypyrrolidin-1-yl)-L-glutamine, NN-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine, 1-((4-Amino-4-carboxy-1-oxobutyl)amino)-(S)-D-Proline, SCHEMBL298421, DTXSID10906120, HY-113601, 1-((N-gamma-L-Glutamyl)-amino)-D-proline, CS-0062690, C05939, Q11756905, 1-[(4-Amino-4-carboxy-1-hydroxybutylidene)amino]proline, 1-[(4-Amino-4-carboxybutanoyl)amino]pyrrolidine-2-carboxylic acid, D-Proline, 1-((4-amino-4-carboxy-1-oxobutyl)amino)-, (S)-(9CI) |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Dipeptides |
| Deep Smiles | O=CNNCCC[C@@H]5C=O)O))))))))CC[C@@H]C=O)O))N |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Isolated from Linum usitatissimum (flax). Linatine is found in tea and fats and oils. |
| Scaffold Graph Node Level | C1CCNC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R)-1-[[(4S)-4-amino-4-carboxybutanoyl]amino]pyrrolidine-2-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -5.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H17N3O5 |
| Scaffold Graph Node Bond Level | C1CCNC1 |
| Inchi Key | KWWHDNLMGLRNRN-NKWVEPMBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 1-((4-amino-4-Carboxy-1-oxobutyl)amino)-(S)-D-proline, 1-((N-gamma-L-Glutamyl)amino)-D-proline, 1-[N-(g-L-Glutamyl)amino]-D-proline, D-Proline, 1-((4-amino-4-carboxy-1-oxobutyl)amino)-, (S)-, Glutamine, N-(D-2-carboxy-1-pyrrolidinyl)-, L-, Linatine, N-(D-2-Carboxy-1-pyrrolidinyl)-L-glutamine, N-(gamma-l-glutamyl)amino-d-proline, NN-[(2R)-2-carboxypyrrolidin-1-yl]-L-glutamine, linatine |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)NN(C)C, CC(=O)O, CN |
| Compound Name | Linatine |
| Exact Mass | 259.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 259.117 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 259.26 |
| Gi Absorption | False |
| 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/C10H17N3O5/c11-6(9(15)16)3-4-8(14)12-13-5-1-2-7(13)10(17)18/h6-7H,1-5,11H2,(H,12,14)(H,15,16)(H,17,18)/t6-,7+/m0/s1 |
| Smiles | C1C[C@@H](N(C1)NC(=O)CC[C@@H](C(=O)O)N)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/6071768