(2S)-2-amino-4-[[5-[(2S)-2-amino-5-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]butanoic acid
PubChem CID: 162904950
Connections displayed (default: 10).
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| Topological Polar Surface Area | 217.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-amino-4-[[5-[(2S)-2-amino-5-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]butanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.3 |
| Molecular Formula | C21H36N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QJCLTODKIFEDDC-IRXDYDNUSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.103 |
| Rotatable Bond Count | 17.0 |
| Logd | -2.794 |
| Compound Name | (2S)-2-amino-4-[[5-[(2S)-2-amino-5-[hydroxy-(5-hydroxy-3-methylpent-2-enoyl)amino]pentanoyl]oxy-3-methylpent-2-enoyl]-hydroxyamino]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.248 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 488.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | 0.43886439999999816 |
| Inchi | InChI=1S/C21H36N4O9/c1-14(6-10-26)12-18(27)24(32)8-3-4-17(23)21(31)34-11-7-15(2)13-19(28)25(33)9-5-16(22)20(29)30/h12-13,16-17,26,32-33H,3-11,22-23H2,1-2H3,(H,29,30)/t16-,17-/m0/s1 |
| Smiles | CC(=CC(=O)N(CCC[C@@H](C(=O)OCCC(=CC(=O)N(CC[C@@H](C(=O)O)N)O)C)N)O)CCO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Balfourii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Crataegus Sanguinea (Plant) Rel Props:Source_db:cmaup_ingredients