ethyl (2S)-2-amino-3-(4-methoxyphenyl)-2-methylpropanoate

• ChemBase ID: 810717
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: C(=O)([C@@](Cc1ccc(cc1)OC)(C)N)OCC
• Canonical SMILES: CCOC(=O)[C@](Cc1ccc(cc1)OC)(N)C
• InChI: InChI=1S/C13H19NO3/c1-4-17-12(15)13(2,14)9-10-5-7-11(16-3)8-6-10/h5-8H,4,9,14H2,1-3H3/t13-/m0/s1
• InChIKey: ULPOWYZOMZHZQV-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-(4-methoxyphenyl)-2-methylpropanoate
• IUPAC Traditional name: ethyl (2S)-2-amino-3-(4-methoxyphenyl)-2-methylpropanoate
• Synonyms: ALANINE, 3-(O-METHOXYPHENYL)-2-METHYL, ETHYL ESTER; (S)-2-AMINO-3-(4-METHOXY-PHENYL)-2-METHYL-PROPIONIC ACID ETHYL ESTER

Database IDs

• CAS Number: 25441-65-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.1252801
• LogD (pH = 7.4): 1.6256361
• Log P: 1.8554116
• Molar Refractivity: 65.8105 cm^3
• Polarizability: 26.18335 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%