gamma-Glutamyl-beta-aminopropiononitrile
PubChem CID: 440920
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| Compound Synonyms | gamma-Glutamyl-beta-aminopropiononitrile, (2S)-2-amino-5-(2-cyanoethylamino)-5-oxopentanoic acid, CHEBI:28092, gamma-Glutamyl-3-aminopropiononitrile, C06114, SCHEMBL1533814, NS00094429, Q27103497 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 256.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-5-(2-cyanoethylamino)-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -4.2 |
| Molecular Formula | C8H13N3O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQPVVWAFTIFKDD-LURJTMIESA-N |
| Fcsp3 | 0.625 |
| Logs | -0.851 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.516 |
| Compound Name | gamma-Glutamyl-beta-aminopropiononitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 199.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 199.096 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 199.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.771598 |
| Inchi | InChI=1S/C8H13N3O3/c9-4-1-5-11-7(12)3-2-6(10)8(13)14/h6H,1-3,5,10H2,(H,11,12)(H,13,14)/t6-/m0/s1 |
| Smiles | C(CNC(=O)CC[C@@H](C(=O)O)N)C#N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients