ethyl (2S)-2-amino-4-methylpentanoate

• ChemBase ID: 180360
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)([C@H](CC(C)C)N)OCC
• Canonical SMILES: CCOC(=O)[C@H](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/t7-/m0/s1
• InChIKey: QIGLJVBIRIXQRN-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 2743-60-4
• PubChem SID: 164236270
• PubChem CID: 75971

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