methyl 2-aminobutanoate

• ChemBase ID: 812709
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(C(CC)N)OC
• Canonical SMILES: CCC(C(=O)OC)N
• InChI: InChI=1S/C5H11NO2/c1-3-4(6)5(7)8-2/h4H,3,6H2,1-2H3
• InChIKey: ZZWPOYPWQTUZDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-aminobutanoate
• IUPAC Traditional name: methyl 2-aminobutanoate
• Synonyms: METHYL 2-AMINOBUTANOATE

Database IDs

• CAS Number: 55410-21-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7908843
• LogD (pH = 7.4): -0.214194
• Log P: 0.08970514
• Molar Refractivity: 29.7904 cm^3
• Polarizability: 12.24825 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%