2-amino-5-[[1-carboxy-2-[(Z)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid
PubChem CID: 5317734
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 423.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-5-[[1-carboxy-2-[(Z)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -4.2 |
| Is Pains | False |
| Molecular Formula | C11H18N2O6S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMNDKWXDMBGGAL-DJWKRKHSSA-N |
| Fcsp3 | 0.5454545454545454 |
| Rotatable Bond Count | 9.0 |
| Compound Name | 2-amino-5-[[1-carboxy-2-[(Z)-prop-1-enyl]sulfinylethyl]amino]-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.089 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 306.089 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 306.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 1.5729919999999997 |
| Inchi | InChI=1S/C11H18N2O6S/c1-2-5-20(19)6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2- |
| Smiles | C/C=C\S(=O)CC(C(=O)O)NC(=O)CCC(C(=O)O)N |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients