Beta-Aminobutyric Acid
PubChem CID: 10932
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| Compound Synonyms | 3-Aminobutanoic acid, 541-48-0, DL-3-Aminobutyric acid, 3-Aminobutyric acid, 2835-82-7, beta-Aminobutyric acid, Butanoic acid, 3-amino-, DL-3-AMINO-N-BUTYRIC ACID, Carbocreatine, BABA, Butyric acid, 3-amino-, DL-beta-Aminobutyric acid, DL-beta-homo-alanine, (+/-)-3-Aminobutyric acid, 3-methyl-beta-alanine, .beta.-Aminobutyric acid, EINECS 208-783-2, EINECS 220-617-0, (+/-)-3-aminobutanoic acid, 4282SA5CTS, 3-amino-butyric acid, CHEBI:37081, AI3-26821, 3-Amino-Butanoic acid, rac 3-Aminobutyric Acid, MFCD00008087, NSC 77380, NSC-77380, DL-.beta.-Aminobutyric acid, DTXSID4040975, 3-METHYL-.BETA.-ALANINE, (RS)-3-AMINOBUTANOIC ACID, dl-beta-Amino-n-butyric acid, BUTYRIC ACID, .BETA.-AMINO-, .BETA.-AMINOBUTYRIC ACID [MI], (+/-)-.BETA.-AMINOBUTYRIC ACID, (+/-)-3-AMINO-N-BUTYRIC ACID, H-beta-HoAla-OH.HCl, .BETA.-AMINOBUTYRIC ACID, (+/-)-, DL-3-aminobutanoic acid, 167222-96-0, R-3-Aminobutyric acid, ss-Aminobutyric acid, 3-Aminobutanoic acid, UNII-4282SA5CTS, (3S)-3-Amino-butanoic acid, b-Homoalanine, Butyric acid, 3-amino-, DL-, dl-3-Aminobutyric, BABA cpd, DL-.beta.-Aminobutyrate, Dolutegravir Intermediates, .beta.-Aminobutanoic acid, 3-Amino-DL-Butyric acid, DL-Beta-Aminobutyric Acid DL-3-Aminobutyric Acid, SCHEMBL44574, .beta.-Amino-n-butyric acid, 3-Aminobutanoic acid, 97%, Butyric acid, (.+-.)-, MLS000069399, (3R)-3-Amino-butanoic acid, .beta.-Methyl-.beta.-alanine, 3-AMINO-N-BUTYRIC ACID, CHEMBL1995111, dl-.beta.-Amino-n-butyric acid, DTXCID2020975, 3-Amino-(.+-.)-Butyric acid, BUTYRIC ACID, BETA-AMINO-, 3-Amino-(.+-.)-Butanoic acid, (.+-.)-.beta.-Aminobutyric acid, ALBB-014344, NSC77380, AKOS005174346, Butanoic acid, 3-amino-, (+/-)-, (+/-)-BETA-AMINOBUTYRIC ACID, AB87426, AB87563, Butanoic acid, 3-amino-, (A+/-)-, Butyric acid, 3-amino-, (.+-.)-, CS-W009549, FA33376, HY-W008833, AS-11703, BETA-AMINOBUTYRIC ACID, (+/-)-, NCI60_041705, SMR000058404, SY019803, SY022577, SY022578, DB-105356, DB-105357, A0281, NS00032974, NS00083648, EN300-23041, Q3604567, 3-Aminobutanoic acid, Vetec(TM) reagent grade, 97%, Z147647144, 0B9FE31A-1286-4B2B-B64E-4A3871898B12, 3-Aminobutyric acid, (+/-)-3-Aminobutyric acid, 3-Aminobutanoic acid, 208-783-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Aminoacids |
| Deep Smiles | CCCC=O)O)))N |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Production by Oryza sativa (rice). 3-Aminobutanoic acid is found in cereals and cereal products. |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.1 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-aminobutanoic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.1 |
| Superclass | Organic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H9NO2 |
| Inchi Key | OQEBBZSWEGYTPG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | (+/-)-3-Aminobutyric acid, 3-amino-(.+-.)-butanoic acid, 3-amino-(.+-.)-butyric acid, 3-amino-Butanoic acid, 3-amino-DL-Butyric acid, 3-aminobutyric acid, b-Homoalanine, BABA, Beta-aminobutyric acid, Butanoic acid, 3-amino-, Butanoic acid, 3-amino-, (.+-.)-, Butyric acid, 3-amino-, (.+-.)-, Butyric acid, 3-amino-, DL-, DL-3-AMINO-N-BUTYRIC ACID, dl-3-Aminobutyric, DL-3-Aminobutyric acid, DL-beta-amino-n-butyric acid, 3-Aminobutyric acid, 3-Methyl-beta-alanine, beta-Aminobutyric acid, 3-Aminobutyrate, 3-Methyl-b-alanine, 3-Methyl-β-alanine, b-Aminobutyrate, b-Aminobutyric acid, beta-Aminobutyrate, Β-aminobutyrate, Β-aminobutyric acid, 3-Aminobutanoate, (+/-)-3-aminobutyric acid, DL-3-amino-N-BUTYRIC ACID, DL-3-Aminobutyric, DL-beta-amino-N-Butyric acid, BABA CPD, 3-Aminobutyric acid, (+-)-isomer, 3-Aminobutyric acid, (S)-isomer, 3-Aminobutyric acid, (R)-isomer, 3-aminobutanoic acid |
| Substituent Name | Beta amino acid or derivatives, Amino fatty acid, Fatty acyl, Fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Hydrocarbon derivative, Primary amine, Organooxygen compound, Organonitrogen compound, Primary aliphatic amine, Carbonyl group, Amine, Aliphatic acyclic compound |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN |
| Compound Name | Beta-Aminobutyric Acid |
| Kingdom | Organic compounds |
| Exact Mass | 103.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 103.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 103.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H9NO2/c1-3(5)2-4(6)7/h3H,2,5H2,1H3,(H,6,7) |
| Smiles | CC(CC(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta amino acids and derivatives |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729