ethyl (2S)-2-amino-3-(2-methylphenyl)propanoate

• ChemBase ID: 812371
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: N[C@@H](Cc1c(cccc1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1C)N
• InChI: InChI=1S/C12H17NO2/c1-3-15-12(14)11(13)8-10-7-5-4-6-9(10)2/h4-7,11H,3,8,13H2,1-2H3/t11-/m0/s1
• InChIKey: AUCRQTYOSJMLBE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
• IUPAC Traditional name: ethyl (2S)-2-amino-3-(2-methylphenyl)propanoate
• Synonyms: ETHYL 2-METHYLPHENYLALANINE

Database IDs

• CAS Number: 46438-07-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.61442375
• LogD (pH = 7.4): 1.9547834
• Log P: 2.0937386
• Molar Refractivity: 59.6752 cm^3
• Polarizability: 23.59046 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%