Butanoic acid, 2-amino-4-(methylsulfonyl)-
PubChem CID: 69961
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| Compound Synonyms | DL-Methionine sulfone, 820-10-0, 2-Amino-4-(methylsulfonyl)butanoic acid, 1118-85-0, Butanoic acid, 2-amino-4-(methylsulfonyl)-, DL-2-Amino-4-(methylsulfonyl)butanoic acid, D,L-Methionine sulfone, 2-amino-4-methylsulfonylbutanoic acid, 2-AMINO-4-METHANESULFONYLBUTANOIC ACID, Butyric acid, 2-amino-4-(methylsulfonyl)-, DL-, Methionine, S,S-dioxide, MFCD00025079, NSC-62968, 5503K54L0R, H-D-Met(O)-OH, methioninesulfone, EINECS 212-466-4, NSC 62968, methionine s,s-dioxide, AI3-52410, (+/-)-Methionine sulfone, DL-Methionine sulfone, DL-Methionine S-dioxide, 2-Amino-4-(methylsulfonyl)butyric Acid, DTXSID50875588, CHEBI:132188, UNII-5503K54L0R, 2-amino-4-(methanesulfonyl)butanoic acid, H-Met(O2)-OH, NCIOpen2_000242, SCHEMBL204462, METHIONINE SULFONE, DL-, ALBB-025046, NSC62968, STK246910, AKOS005422653, 2-Amino-4-(methylsulfonyl)butanoicacid, 2-Amino-4-methanesulfonyl-butyric acid, 2-amino-4-methylsulfonyl-butanoic acid, AB01460, HY-W141863, 2-azanyl-4-methylsulfonyl-butanoic acid, FA132660, LS-08310, SY027489, dl-2-Amino-4-(methylsulfonyl)butyric acid, DL-Methionine sulfone, >=99.0% (NT), 2-Amino-4-(methylsulfonyl)butanoic acid #, DB-049767, DB-055728, DB-056564, CS-0201659, M0100, NS00041943, EN300-29681, D91280, A837729, Q27261252, Butanoic acid, 2-amino-4-(methylsulfonyl)-, (.+/-.)- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Aminoacids |
| Deep Smiles | OC=O)CCCS=O)=O)C))))N |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Amino acids, peptides, and analogues |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-amino-4-methylsulfonylbutanoic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | -3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H11NO4S |
| Inchi Key | UCUNFLYVYCGDHP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | methionine sulfone |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)O, CN, CS(C)(=O)=O |
| Compound Name | Butanoic acid, 2-amino-4-(methylsulfonyl)- |
| Exact Mass | 181.041 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 181.041 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 181.21 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) |
| Smiles | CS(=O)(=O)CCC(C(=O)O)N |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9780896038776