ethyl 2-amino-4-methylpentanoate

• ChemBase ID: 35283
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(C(CC(C)C)N)OCC
• Canonical SMILES: CCOC(=O)C(CC(C)C)N
• InChI: InChI=1S/C8H17NO2/c1-4-11-8(10)7(9)5-6(2)3/h6-7H,4-5,9H2,1-3H3
• InChIKey: QIGLJVBIRIXQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-4-methylpentanoate
• IUPAC Traditional name: leucine, ethyl ester
• Synonyms: Ethyl 2-amino-4-methylpentanoate

Database IDs

• CAS Number: 2743-40-0
• MDL Number: MFCD00987966
• PubChem SID: 160998590
• PubChem CID: 158178

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6877783
• LogD (pH = 7.4): 0.8821752
• Log P: 1.1781008
• Molar Refractivity: 43.6886 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false