2-acetamido-3-ethylpentanoic acid

• ChemBase ID: 159227
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: CCC(C(NC(=O)C)C(=O)O)CC
• Canonical SMILES: CCC(C(C(=O)O)NC(=O)C)CC
• InChI: InChI=1S/C9H17NO3/c1-4-7(5-2)8(9(12)13)10-6(3)11/h7-8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
• InChIKey: XJDXSXZKSZKROX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-ethylpentanoic acid
• IUPAC Traditional name: 2-acetamido-3-ethylpentanoic acid
• Synonyms: DL-N-Acetyl-3-ethyl-norvaline; Acetyl-D,L-diethylalanine

Database IDs

• CAS Number: 14328-53-1
• PubChem SID: 162253362
• PubChem CID: 46779978

CALCULATED PROPERTIES

• Acid pKa: 4.269405
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23646934
• LogD (pH = 7.4): -1.9682891
• Log P: 1.0167679
• Molar Refractivity: 48.1387 cm^3
• Polarizability: 19.073683 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 185-188°C