(2S)-2-[(triphenylmethyl)amino]propanoic acid; diethylamine

• ChemBase ID: 293652
• Molecular Formular: C26H32N2O2
• Molecular Mass: 404.54448
• Monoisotopic Mass: 404.24637827
• SMILES: CCNCC.C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.CCNCC
• InChI: InChI=1S/C22H21NO2.C4H11N/c1-17(21(24)25)23-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;1-3-5-4-2/h2-17,23H,1H3,(H,24,25);5H,3-4H2,1-2H3/t17-;/m0./s1
• InChIKey: PWGPLCPGMCXDCL-LMOVPXPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(triphenylmethyl)amino]propanoic acid; diethylamine
• IUPAC Traditional name: (2S)-2-[(triphenylmethyl)amino]propanoic acid; diethylamine
• Synonyms: Diethylamine (S)-2-(tritylamino)propanoate

Database IDs

• CAS Number: 80514-65-4
• MDL Number: MFCD02094387
• PubChem SID: 180679183
• PubChem CID: 14283975

CALCULATED PROPERTIES

• Acid pKa: 2.0156696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5453806
• LogD (pH = 7.4): 2.5258148
• Log P: 2.5453007
• Molar Refractivity: 100.3221 cm^3
• Polarizability: 38.94818 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%