methyl (2S)-2-(benzylamino)-3-hydroxypropanoate

• ChemBase ID: 161948
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: [C@@H](CO)(NCc1ccccc1)C(=O)OC
• Canonical SMILES: OC[C@@H](C(=O)OC)NCc1ccccc1
• InChI: InChI=1S/C11H15NO3/c1-15-11(14)10(8-13)12-7-9-5-3-2-4-6-9/h2-6,10,12-13H,7-8H2,1H3/t10-/m0/s1
• InChIKey: GMZGWPPEZCREPP-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(benzylamino)-3-hydroxypropanoate
• IUPAC Traditional name: methyl (2S)-2-(benzylamino)-3-hydroxypropanoate
• Synonyms: N-(phenylmethyl)-L-serine Methyl Ester; N-Benzyl-L-serine, Methyl Ester

Database IDs

• CAS Number: 123639-56-5
• PubChem SID: 162256083
• PubChem CID: 11790456

CALCULATED PROPERTIES

• Acid pKa: 14.873048
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3991166
• LogD (pH = 7.4): 0.6724436
• Log P: 0.67732626
• Molar Refractivity: 56.1973 cm^3
• Polarizability: 22.44715 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Waxy Solid

Safety Information

• Storage Condition: Refrigerator