(2S)-2-[benzyl(methyl)amino]propanoic acid

• ChemBase ID: 246888
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N([C@H](C(=O)O)C)(Cc1ccccc1)C
• Canonical SMILES: C[C@@H](C(=O)O)N(Cc1ccccc1)C
• InChI: InChI=1S/C11H15NO2/c1-9(11(13)14)12(2)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,13,14)/t9-/m0/s1
• InChIKey: YEJHUOTUSORYPX-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[benzyl(methyl)amino]propanoic acid
• IUPAC Traditional name: (2S)-2-[benzyl(methyl)amino]propanoic acid
• Synonyms: (2S)-2-[benzyl(methyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD01632093
• PubChem SID: 164302798
• PubChem CID: 825998

CALCULATED PROPERTIES

• Acid pKa: 1.8678848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7680121
• LogD (pH = 7.4): -0.7696479
• Log P: -0.7680021
• Molar Refractivity: 55.1792 cm^3
• Polarizability: 21.567541 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.156

Product Information

• Purity: 95%