Hypoglycinb
PubChem CID: 76966805
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| Compound Synonyms | Hypoglycine B, HYPOGLYCINB, Hypoglycin B, T83F0X4NGN, 502-37-4, UNII-T83F0X4NGN, BRN 3162184, (2S,4R)-hypoglycin B, HYPOGLYCINE B [MI], DTXSID10894992, CHEBI:136293, .GAMMA.-L-GLUTAMYLHYPOGLYCINE, Alanine, N-L-gamma-glutamyl-3-(methylenecyclopropyl)-, Glutamine, N-(1-carboxy-2-(methylenecyclopropyl)ethyl)-, L-gamma-glutamyl-3-[(1R)-2-methylenecyclopropyl]-L-alanine, N-L-.GAMMA.-GLUTAMYL-3-(2-METHYLENECYCLOPROPYL)ALANINE, Alanine, L-gamma-glutamyl-3-((1R)-methylenecyclopropyl)ethyl)-, CYCLOPROPANEPROPANOIC ACID, .ALPHA.-(((4S)-4-AMINO-4-CARBOXY-1-OXOBUTYL)AMINO)-2-METHYLENE-, (.ALPHA.S,1R)- |
|---|---|
| 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 | CC1CC1 |
| Np Classifier Class | Dipeptides |
| Deep Smiles | O=CN[C@H]C=O)O))C[C@H]CC3=C)))))))CC[C@@H]C=O)O))N |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | CC1CC1 |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-amino-5-[[(1S)-1-carboxy-2-[(1R)-2-methylidenecyclopropyl]ethyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18N2O5 |
| Scaffold Graph Node Bond Level | C=C1CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYDZYCPIQSRXKU-VGMNWLOBSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5833333333333334 |
| Rotatable Bond Count | 8.0 |
| Synonyms | hypoglycin b |
| Esol Class | Highly soluble |
| Functional Groups | C=C1CC1, CC(=O)NC, CC(=O)O, CN |
| Compound Name | Hypoglycinb |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.122 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 270.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 1.1068330000000004 |
| Inchi | InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8+,9+/m1/s1 |
| Smiles | C=C1C[C@@H]1C[C@@H](C(=O)O)NC(=O)CC[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 |
- 1. Outgoing r'ship
FOUND_INto/from Blighia Sapida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all