L-saccharopinate(1-)
PubChem CID: 49791954
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| Compound Synonyms | L-saccharopinate(1-), L-saccharopinate, L-saccharopinate anion, CHEBI:57951, Q27125077, (2S)-2-{[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl}pentanedioate |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 304.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-[[(5S)-5-azaniumyl-5-carboxylatopentyl]azaniumyl]pentanedioate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -3.6 |
| Is Pains | False |
| Molecular Formula | C11H19N2O6- |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDGJAHTZVHVLOT-YUMQZZPRSA-M |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.028 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.886 |
| Compound Name | L-saccharopinate(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 275.124 |
| Formal Charge | -1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 275.124 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 275.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.7496578000000005 |
| Inchi | InChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/p-1/t7-,8-/m0/s1 |
| Smiles | C(CC[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-])C[C@@H](C(=O)[O-])[NH3+] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Source_db:cmaup_ingredients