2-amino-3-ethylpentanoic acid

• ChemBase ID: 60295
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(C(N)C(=O)O)(CC)CC
• Canonical SMILES: CCC(C(C(=O)O)N)CC
• InChI: InChI=1S/C7H15NO2/c1-3-5(4-2)6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)
• InChIKey: IXLUUORVBOXZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethylpentanoic acid
• IUPAC Traditional name: 2-amino-3-ethylpentanoic acid
• Synonyms: 3-Ethylnorvaline; 3-Ethylnorvaline; 3-Ethyl-DL-norvaline; β,β-Diethylalanine

Database IDs

• CAS Number: 14328-54-2; 14328-61-1
• MDL Number: MFCD07369329; MFCD02662617
• PubChem SID: 162026036
• PubChem CID: 518928

CALCULATED PROPERTIES

• Acid pKa: 2.849233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0641605
• LogD (pH = 7.4): -1.0660149
• Log P: -1.0636833
• Molar Refractivity: 38.6949 cm^3
• Polarizability: 15.66981 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 242-249°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false