1-Carboxy-4-methylthiobutyl amine
PubChem CID: 11298145
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| Compound Synonyms | 2-amino-5-(methylsulfanyl)pentanoic acid, 6094-76-4, 5-(methylsulfanyl)norvaline, CHEBI:50707, Norvaline, 5-(methylthio)-, SCHEMBL2457431, 1-carboxy-4-methylthiobutyl amine, SFSJZXMDTNDWIX-UHFFFAOYSA-N, 2-amino-5-methylsulfanylpentanoic acid, 2-amino-5-(methylsulfanyl)pentanoicacid, EN300-1299782, Q27122196 |
|---|---|
| Topological Polar Surface Area | 88.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 10.0 |
| Description | Isolated from cabbage and horseradish. L-2-Amino-5-(methylthio)pentanoic acid is found in many foods, some of which are pepper (c. frutescens), vanilla, cauliflower, and pineappple sage. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-5-methylsulfanylpentanoic acid |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Xlogp | -2.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Molecular Formula | C6H13NO2S |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFSJZXMDTNDWIX-UHFFFAOYSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.439 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.014 |
| Synonyms | 2-Amino-5-(methylthio)pentanoic acid, L-form |
| Substituent Name | Alpha-amino acid, Thia fatty acid, Amino fatty acid, Fatty acyl, Fatty acid, Dialkylthioether, Sulfenyl compound, Thioether, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Primary amine, Organosulfur compound, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aliphatic acyclic compound |
| Compound Name | 1-Carboxy-4-methylthiobutyl amine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 163.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 163.067 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 163.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.2544996 |
| Inchi | InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9) |
| Smiles | CSCCCC(C(=O)O)N |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Armoracia Rusticana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients