2-acetamido(4,4,4-2H3)butanoic acid

• ChemBase ID: 158892
• Molecular Formular: C6H11NO3
• Molecular Mass: 145.15644
• Monoisotopic Mass: 145.07389322
• SMILES: C(C(NC(=O)C)C(=O)O)C
• Canonical SMILES: CCC(C(=O)O)NC(=O)C
• InChI: InChI=1S/C6H11NO3/c1-3-5(6(9)10)7-4(2)8/h5H,3H2,1-2H3,(H,7,8)(H,9,10)
• InChIKey: WZVZUKROCHDMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido(4,4,4-^2H₃)butanoic acid
• IUPAC Traditional name: 2-acetamido(4,4,4-^2H₃)butanoic acid
• Synonyms: 3-(Acetylamino)-3-carboxypropyl-d3; (+/-)-2-Acetylaminobutanoic Acid-d3

Database IDs

• PubChem SID: 162253027
• PubChem CID: 46779942

CALCULATED PROPERTIES

• Acid pKa: 4.0134125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7339542
• LogD (pH = 7.4): -3.3886702
• Log P: -0.23734231
• Molar Refractivity: 34.4651 cm^3
• Polarizability: 13.605074 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane
• Apperance: White Solid