4-Chloro-l-tryptophan
PubChem CID: 14048819
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| Compound Synonyms | 4-chloro-l-tryptophan, 52448-14-3, (S)-2-AMINO-3-(4-CHLORO-1H-INDOL-3-YL)-PROPIONIC ACID, (2S)-2-AMINO-3-(4-CHLORO-1H-INDOL-3-YL)PROPANOIC ACID, DTXSID90555059, 4-chlorotryptophan, L-Tryptophan, 4-chloro-, S-4-Chlorotryptophan, SCHEMBL7691824, DTXCID40505842, MFCD06797630, FC141807, DB-290252, A50403, 2-Amino-3-(4-chloro-1H-indol-3-yl)propanoate, 6G5 |
|---|---|
| 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)[C@H]Ccc[nH]cc5cCl)ccc6))))))))))N |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2NCCC2C1 |
| Classyfire Subclass | Indolyl carboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-3-(4-chloro-1H-indol-3-yl)propanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H11ClN2O2 |
| Scaffold Graph Node Bond Level | c1ccc2[nH]ccc2c1 |
| Inchi Key | NRTHKYABOMUPSC-QMMMGPOBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | tryptophan, 4-chloro |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CN, cCl, c[nH]c |
| Compound Name | 4-Chloro-l-tryptophan |
| 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 |
| 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)/t8-/m0/s1 |
| Smiles | C1=CC2=C(C(=C1)Cl)C(=CN2)C[C@@H](C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
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