2-ethyl-2-(2-methylpropanamido)butanoic acid

• ChemBase ID: 300803
• Molecular Formular: C10H19NO3
• Molecular Mass: 201.26276
• Monoisotopic Mass: 201.13649347
• SMILES: CCC(CC)(C(=O)O)NC(=O)C(C)C
• Canonical SMILES: CCC(C(=O)O)(NC(=O)C(C)C)CC
• InChI: InChI=1S/C10H19NO3/c1-5-10(6-2,9(13)14)11-8(12)7(3)4/h7H,5-6H2,1-4H3,(H,11,12)(H,13,14)
• InChIKey: KXOYWCPMUDHRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-(2-methylpropanamido)butanoic acid
• IUPAC Traditional name: 2-ethyl-2-(2-methylpropanamido)butanoic acid
• Synonyms: 2-Ethyl-2-(isobutyrylamino)butyric acid

Database IDs

• MDL Number: MFCD22683080

CALCULATED PROPERTIES

• Acid pKa: 4.284601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7224955
• LogD (pH = 7.4): -1.0126846
• Log P: 1.9614681
• Molar Refractivity: 52.9038 cm^3
• Polarizability: 20.903585 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%