(S)-2-methylbutanoic acid
PubChem CID: 448893
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| Compound Synonyms | (S)-(+)-2-Methylbutyric acid, 1730-91-2, (S)-2-methylbutanoic acid, (2S)-2-methylbutanoic acid, (S)-2-methylbutyric acid, 2-Methylbutyric acid, (S)-, Butanoic acid, 2-methyl-, (S)-, S-(+)-2-Methylbutanoic acid, CHEMBL1162482, CHEBI:38655, 5N31513I0N, SMB, (+)-2-methylbutanoic acid, MFCD00063166, (2S)-2-methylbutyric acid, UNII-5N31513I0N, Butanoic acid, 2-methyl-, (2S)-, R-2 methyl butyric acid, (S)-2-Methylbutanoicacid, (+)-2-methylbutyric acid, 2-Methyl-(S)-Butanoic acid, (+)-alpha-Methylbutyric acid, (S)-alpha-methylbutanoic acid, SCHEMBL265610, D-2-METHYLBUTYRIC ACID, 2-Methyl-(2S)-Butanoic acid, DTXSID80881258, (+)-(S)-2-Methylbutanoic acid, (S)-(+)-2-methylbutanoic acid, BCP18859, BDBM50412189, AKOS022183348, FM61406, Butyric acid, 2-methyl-, L- (6CI), (S)-(+)-2-Methylbutyric acid, 98%, AS-43107, BUTYRIC ACID, 2-METHYL-, (S)-, Butyric acid, 2-methyl-, (S)- (8CI), 2-METHYLBUTYRIC ACID, (S)-(+)-, DB-032037, CS-0120626, EN300-100264, Q27117932, Z1205493564 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 7.0 |
| Description | Isolated from many essential oils and other biol. sources. (S)-2-Methylbutanoic acid is found in fats and oils. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | Q80UJ1, Q8VC69 |
| Iupac Name | (2S)-2-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Molecular Formula | C5H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLAMNBDJUVNPJU-BYPYZUCNSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.35 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.241 |
| Synonyms | (+)-(S)-2-Methylbutanoic acid, (+)-2-Methylbutanoic acid, (+)-2-Methylbutyric acid, (+)-alpha-Methylbutyric acid, (2S)-2-Methylbutanoic acid, (S)-(+)-2-Methylbutyric acid, (S)-2-Methylbutanoate, (S)-2-Methylbutanoic acid, (S)-2-Methylbutyric acid, (S)-a-Methylbutanoate, (S)-a-Methylbutanoic acid, (S)-alpha-Methylbutanoate, (S)-alpha-Methylbutanoic acid, (S)-α-methylbutanoate, (S)-α-methylbutanoic acid, 2-Methyl-(2S)-butanoic acid, 2-Methyl-(S)-butanoic acid, Butanoic acid, 2-methyl-, (2S)-, Butanoic acid, 2-methyl-, (S)-, Butyric acid, 2-methyl-, (S)- (8CI), Butyric acid, 2-methyl-, L- (6CI), S-(+)-2-Methylbutanoic acid, (S)-Α-methylbutanoate, (S)-Α-methylbutanoic acid, Butyric acid, 2-methyl-, (S)- (8ci), Butyric acid, 2-methyl-, L- (6ci), (S)-2-Methylbutyrate |
| Compound Name | (S)-2-methylbutanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.0846245999999997 |
| Inchi | InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Methyl-branched fatty acids |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all