ethyl 2-amino-2-methylpentanoate

• ChemBase ID: 813147
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(C(CCC)(C)N)OCC
• Canonical SMILES: CCOC(=O)C(CCC)(N)C
• InChI: InChI=1S/C8H17NO2/c1-4-6-8(3,9)7(10)11-5-2/h4-6,9H2,1-3H3
• InChIKey: NPWCAYPBZAMAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-methylpentanoate
• IUPAC Traditional name: ethyl 2-amino-2-methylpentanoate
• Synonyms: ETHYL 2-AMINO-2-METHYLPENTANOATE

Database IDs

• CAS Number: 13893-47-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7780724
• LogD (pH = 7.4): 0.8791295
• Log P: 1.3238477
• Molar Refractivity: 43.8533 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%