methyl (2S)-2-(benzylamino)propanoate

• ChemBase ID: 245307
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: C(=O)([C@@H](NCc1ccccc1)C)OC
• Canonical SMILES: COC(=O)[C@@H](NCc1ccccc1)C
• InChI: InChI=1S/C11H15NO2/c1-9(11(13)14-2)12-8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3/t9-/m0/s1
• InChIKey: HIVDOHPKFIBYPZ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(benzylamino)propanoate
• IUPAC Traditional name: methyl (2S)-2-(benzylamino)propanoate
• Synonyms: methyl (2S)-2-(benzylamino)propanoate

Database IDs

• MDL Number: MFCD09263660
• PubChem SID: 164301217
• PubChem CID: 10535780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1041874
• LogD (pH = 7.4): 1.7072158
• Log P: 1.7242362
• Molar Refractivity: 54.6536 cm^3
• Polarizability: 21.823343 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%