(2S,3R,4S)-2-amino-3-hydroxy-4-methylpentanedioic acid
PubChem CID: 129710615
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 192.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R,4S)-2-amino-3-hydroxy-4-methylpentanedioic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -3.9 |
| Is Pains | False |
| Molecular Formula | C6H11NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGABBVATCBBLQD-YVZJFKFKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S,3R,4S)-2-amino-3-hydroxy-4-methylpentanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.064 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 177.064 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 177.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.7889328000000004 |
| Inchi | InChI=1S/C6H11NO5/c1-2(5(9)10)4(8)3(7)6(11)12/h2-4,8H,7H2,1H3,(H,9,10)(H,11,12)/t2-,3-,4+/m0/s1 |
| Smiles | C[C@@H]([C@H]([C@@H](C(=O)O)N)O)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berlandiera Pumila (Plant) Rel Props:Source_db:cmaup_ingredients