2,3-Dimethyl-4-oxo-4-(phenylamino)butanoic acid
Basic information
- CAS
5415-03-2- Standard SMILES
CC(C(=O)O)C(C)C(=O)Nc1ccccc1- InChIKey
OYYYRYNSDZRWQC-UHFFFAOYSA-N- Molecular formula
- C12H15NO3
- Average molar mass
- 221.25 g/mol
- Monoisotopic mass
- 221.10519334
Names & identifiers
- Preferred name
- 2,3-Dimethyl-4-oxo-4-(phenylamino)butanoic acid
- IUPAC
- 4-anilino-2,3-dimethyl-4-oxobutanoic acid
Names & synonyms
5415-03-22,3-dimethyl-4-oxo-4-(phenylamino)butanoic acidNSC110144-anilino-2,3-dimethyl-4-oxobutanoic acidSCHEMBL12426826DTXSID50279007NSC-11014
Database identifiers
- CAS
5415-03-2- PubChem CID
- 223389
- DTXSID
DTXSID50279007
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 66.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 259
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Compound notes
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