methyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate

• ChemBase ID: 800309
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(=O)([C@H](Cc1c(cc(cc1C)O)C)N)OC
• Canonical SMILES: COC(=O)[C@H](Cc1c(C)cc(cc1C)O)N
• InChI: InChI=1S/C12H17NO3/c1-7-4-9(14)5-8(2)10(7)6-11(13)12(15)16-3/h4-5,11,14H,6,13H2,1-3H3/t11-/m0/s1
• InChIKey: LSDITFBEJIMPKY-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
• IUPAC Traditional name: methyl (2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
• Synonyms: (S)-2-Amino-3-(4-hydroxy-2,6-dimethyl-phenyl)-propionic acid methyl ester

Database IDs

• CAS Number: 928138-99-2

CALCULATED PROPERTIES

• Acid pKa: 9.748831
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43283182
• LogD (pH = 7.4): 1.795567
• Log P: 1.9467865
• Molar Refractivity: 61.9487 cm^3
• Polarizability: 24.119818 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%