(2S)-2-(dibenzylamino)propanoic acid

• ChemBase ID: 141806
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: C[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H19NO2/c1-14(17(19)20)18(12-15-8-4-2-5-9-15)13-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,19,20)/t14-/m0/s1
• InChIKey: LEANCXGFUTZVNL-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(dibenzylamino)propanoic acid
• IUPAC Traditional name: (2S)-2-(dibenzylamino)propanoic acid
• Synonyms: (S)-2-(Dibenzylamino)propanal; N,N-Dibenzyl-L-alaninal; (S)-(-)-2-(Dibenzylamino)propionaldehyde

Database IDs

• CAS Number: 111060-63-0
• MDL Number: MFCD11053600
• Beilstein Number: 4293933
• PubChem SID: 162236040
• PubChem CID: 11818061

CALCULATED PROPERTIES

• Acid pKa: 1.8384907
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9568156
• LogD (pH = 7.4): 0.9545347
• Log P: 0.9568041
• Molar Refractivity: 79.7918 cm^3
• Polarizability: 31.176538 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -36.0±2.0°, c = 1 in ethanol

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-43-52
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 96.5-103.5% (NT); 97%
• Empirical Formula (Hill Notation): C17H19NO