(2S)-2-amino-3-ethylpentanoic acid

• ChemBase ID: 167313
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: [C@@H](C(CC)CC)(N)C(=O)O
• Canonical SMILES: CCC([C@@H](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)/t6-/m0/s1
• InChIKey: IXLUUORVBOXZGB-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-ethylpentanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-ethylpentanoic acid
• Synonyms: L-3-Ethylnorvaline; L-2-Amino-3-ethylpentanoic Acid; L-3-Ethyl-norvaline; S-Ethylnorvaline; L-β,β-Diethylalanine; D-3-Ethylnorvaline; D-3-Ethyl-norvaline; R-Ethylnorvaline; D-β,β-Diethylalanine

Database IDs

• CAS Number: 14328-61-1; 14328-49-5
• PubChem SID: 162261446
• PubChem CID: 10125066

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: Water
• Apperance: Off-White to Pale Beige Solid; White Solid
• Melting Point: 253-256°C; 261-263°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere; Refrigerator