(2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
PubChem CID: 12442974
Connections displayed (default: 10).
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C17H32N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKOYQMONAWKXIF-IHRRRGAJSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -2.317 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.791 |
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.231 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1993023999999997 |
| Inchi | InChI=1S/C17H32N2O5/c1-9(2)8-12(17(23)24)19(7)16(22)13(10(3)4)18-15(21)14(20)11(5)6/h9-14,20H,8H2,1-7H3,(H,18,21)(H,23,24)/t12-,13-,14-/m0/s1 |
| Smiles | CC(C)C[C@@H](C(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Datura Metel (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Matsumurella Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Narcissus Pseudonarcissus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Veronica Spuria (Plant) Rel Props:Source_db:cmaup_ingredients