2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid
PubChem CID: 14048817
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 118244-93-2, 2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid, 4-chloro-DL-tryptophan, L-4-Chlorotryptophan, 4-chlorotryptophan, S-4-Chlorotryptophan, (R)-4-Chlorotryptophan, 4-Chloro-D,L-tryptophan, SCHEMBL9011531, SCHEMBL18029012, DTXSID30555058, CHEBI:170088, A50402 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 79.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCcc[nH]cc5cCl)ccc6))))))))))N |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Isolated from the seed protein of Pisum sativum (pea)and is also obtained from the seeds of Vicia faba. 4-Chloro-L-tryptophan is found in pulses and common pea. |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Indolyl carboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11ClN2O2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | NRTHKYABOMUPSC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 4-Chloro-L-tryptophan, 4-Chlorotryptophan, L-form, S-4-Chlorotryptophan, 2-Amino-3-(4-chloro-1H-indol-3-yl)propanoate, (s)-4-chlorotryptophan |
| Substituent Name | Indolyl carboxylic acid derivative, Alpha-amino acid or derivatives, Alpha-amino acid, Indole, Aralkylamine, Halobenzene, Chlorobenzene, Amino fatty acid, Fatty acyl, Benzenoid, Substituted pyrrole, Aryl halide, Aryl chloride, Heteroaromatic compound, Pyrrole, Azacycle, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Organochloride, Organohalogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aromatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CN, cCl, c[nH]c |
| Compound Name | 2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid |
| Kingdom | Organic compounds |
| Exact Mass | 238.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.051 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 238.67 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H11ClN2O2/c12-7-2-1-3-9-10(7)6(5-14-9)4-8(13)11(15)16/h1-3,5,8,14H,4,13H2,(H,15,16) |
| Smiles | C1=CC2=C(C(=C1)Cl)C(=CN2)CC(C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Indolyl carboxylic acids and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all