(2S)-2-(dimethylamino)-4-methylpentanoic acid
PubChem CID: 11658330
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| Compound Synonyms | N,N-Dimethyl-l-leucine, 2439-37-4, L-Leucine, N,N-dimethyl-, (2S)-2-(dimethylamino)-4-methylpentanoic acid, (S)-2-(Dimethylamino)-4-methylpentanoic acid, Dimethyl-L-leucine, 174785-97-8, n,n-dimethyl leucine, N-dimethyl-l-leucine, SCHEMBL244272, DTXSID70470130, (S)-2-(Dimethylamino)-4-methylpentanoicacid, (S)-2-dimethylamino-4-methyl-pentanoic acid, EN300-7706494, A1-53606, 873-432-8 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(dimethylamino)-4-methylpentanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C8H17NO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZLYRJBAUQHHIH-ZETCQYMHSA-N |
| Fcsp3 | 0.875 |
| Logs | -0.62 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.733 |
| Compound Name | (2S)-2-(dimethylamino)-4-methylpentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 159.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 159.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 159.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.12221979999999966 |
| Inchi | InChI=1S/C8H17NO2/c1-6(2)5-7(8(10)11)9(3)4/h6-7H,5H2,1-4H3,(H,10,11)/t7-/m0/s1 |
| Smiles | CC(C)C[C@@H](C(=O)O)N(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ficus Simplicissima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all