2-(ethylamino)propanoic acid

• ChemBase ID: 800782
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(C(C)NCC)O
• Canonical SMILES: CC(C(=O)O)NCC
• InChI: InChI=1S/C5H11NO2/c1-3-6-4(2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
• InChIKey: DATPFTPVGIHCCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)propanoic acid
• IUPAC Traditional name: DL-alanine, N-ethyl-
• Synonyms: 2-(ethylamino)propanoic acid

Database IDs

• CAS Number: 64991-30-6

CALCULATED PROPERTIES

• Acid pKa: 2.2622838
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2608333
• LogD (pH = 7.4): -2.260929
• Log P: -2.2606988
• Molar Refractivity: 30.0205 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: .97