(S)-2-Amino-5-(((S)-1-carboxy-2-phenylethyl)amino)-5-oxopentanoic acid
PubChem CID: 558649
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| Compound Synonyms | glutamylphenylalanine, N-(1-Carboxy-2-phenylethyl)glutamine, 6810-81-7, 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid, (S)-2-Amino-5-(((S)-1-carboxy-2-phenylethyl)amino)-5-oxopentanoic acid, gamma-Glu-Phe?, SCHEMBL161657, CHEBI:82966, DTXSID80864061, AKOS040734535, Q27156504 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)C/N=C/CCCC=O)O))N))))O)))Ccccccc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Present in onion (Allium cepa), garlic (Allium sativum) and soybeans. N-gamma-L-Glutamyl-L-phenylalanine is found in many foods, some of which are garlic, garden onion, onion-family vegetables, and soft-necked garlic. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 380.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-5-[(1-carboxy-2-phenylethyl)amino]-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18N2O5 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHHOHZPNYFQJKL-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3571428571428571 |
| Rotatable Bond Count | 8.0 |
| State | Solid |
| Synonyms | Gamma-glu-phe, Gamma-glutamylphenylalanine, H-gamma-glu-phe-oh, H-glu(phe-oh)-oh, L-gamma-glutamyl-l-phenylalanine, N-(gamma-l-glutamyl)phenylalanine, N-L-gamma-Glutamyl-3-phenyl-L-alanine, N-l-gamma-glutamyl-l-phenylalanine, gamma-l-glutamyl-l-beta-phenyl-beta-alanine |
| Substituent Name | N-acyl-aliphatic-alpha amino acid, 3-phenylpropanoic-acid, Amphetamine or derivatives, Alpha-amino acid, Amino fatty acid, Fatty acyl, Benzenoid, Dicarboxylic acid or derivatives, Monocyclic benzene moiety, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Carboxylic acid, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aromatic homomonocyclic compound, D-alpha-amino acid |
| Esol Class | Very soluble |
| Functional Groups | C/N=C(/C)O, CC(=O)O, CN |
| Compound Name | (S)-2-Amino-5-(((S)-1-carboxy-2-phenylethyl)amino)-5-oxopentanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 294.3 |
| 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 |
| Esol | 0.2109680285714287 |
| Inchi | InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21) |
| Smiles | C1=CC=C(C=C1)CC(C(=O)O)NC(=O)CCC(C(=O)O)N |
| 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 Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lotus Corniculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:fooddb_chem_all