4-Methyleneglutamic acid
PubChem CID: 96407
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| Compound Synonyms | 4-Methyleneglutamic acid, 7150-74-5, gamma-Methylene glutamic acid, H-gamma-Methylene-DL-Glu-OH, 2-amino-4-methylidenepentanedioic acid, 4-Methylene-DL-glutamic acid, gamma-METHYLENE-DL-GLUTAMIC ACID, CHEBI:48029, DL-Glutamic acid, 4-methylene-, 2-amino-4-methylenepentanedioic acid, 4-methylene glutamic acid, NSC 72472, 4-Methylidene glutamic acid, 4-methylideneglutamic acid, Glutamic acid,4-methylene-, H-Gamma-methylene-DL-glutamic acid, 4-methyleneglutamate, g-Methylene glutamate, gamma-Methylene glutamate, g-Methylene glutamic acid, 4-Methylene-DL-glutamate, H--Methylene-DL-Glu-OH, CHEMBL38817, SCHEMBL1476505, DTXSID301347258, L-2-Amino-4-methylenepentanedioate, NSC72472, NSC-72472, AKOS006271851, L-2-Amino-4-methylenepentanedioic acid, (2S,3S)-(3-2H1)-4-Methyleneglutamic acid, (2S,3R)-(2,3-2H2)-4-Methyleneglutamic acid, EN300-6394085, Q27120911 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | NCC=O)O))CC=C)C=O)O |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 199.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23385, P31421 |
| Iupac Name | 2-amino-4-methylidenepentanedioic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -2.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H9NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCCMXKJGURLWPB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-Methylene-DL-glutamic acid, gamma-Methylene glutamic acid, 4-Methylene-DL-glutamate, g-Methylene glutamate, g-Methylene glutamic acid, gamma-Methylene glutamate, Γ-methylene glutamate, Γ-methylene glutamic acid, L-2-Amino-4-methylenepentanedioate, 4-Methylene glutamic acid, 4-Methylene-L-glutamate, 4-Methylidene glutamic acid, 4-Methyleneglutamate, (2S,3S)-(3-2H1)-4-Methyleneglutamic acid, 4-Methyleneglutamic acid, (L-glu)-isomer, 4-Methyleneglutamic acid, sodium salt, (L-glu)-isomer, (2S,3R)-(2,3-2H2)-4-Methyleneglutamic acid, 4-Methyleneglutamic acid, gamma-methylene glutamic acid |
| Esol Class | Highly soluble |
| Functional Groups | C=C(C)C(=O)O, CC(=O)O, CN |
| Compound Name | 4-Methyleneglutamic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 159.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.053 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 159.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 1.2895258 |
| Inchi | InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11) |
| Smiles | C=C(CC(C(=O)O)N)C(=O)O |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha amino acids |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Arachis Hypogaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lilium Candidum (Plant) Rel Props:Reference:ISBN:9780387706375 - 3. Outgoing r'ship
FOUND_INto/from Piper Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all