(2S,4S)-2-amino-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxopentanoic acid
PubChem CID: 101316825
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,4S)-2-amino-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxopentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -3.8 |
| Molecular Formula | C10H16N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYDAYIZJJUOQMT-RGGFDPLPSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.021 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.903 |
| Compound Name | (2S,4S)-2-amino-4-hydroxy-5-[[(1Z)-2-(hydroxymethyl)buta-1,3-dienyl]amino]-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 244.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.106 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 244.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 1.1740686 |
| Inchi | InChI=1S/C10H16N2O5/c1-2-6(5-13)4-12-9(15)8(14)3-7(11)10(16)17/h2,4,7-8,13-14H,1,3,5,11H2,(H,12,15)(H,16,17)/b6-4-/t7-,8-/m0/s1 |
| Smiles | C=C/C(=C/NC(=O)[C@H](C[C@@H](C(=O)O)N)O)/CO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Fulva (Plant) Rel Props:Source_db:cmaup_ingredients