(2S)-3-hydroxy-2-[(triphenylmethyl)amino]propanoic acid; triethylamine

• ChemBase ID: 289961
• Molecular Formular: C28H36N2O3
• Molecular Mass: 448.59704
• Monoisotopic Mass: 448.27259302
• SMILES: CCN(CC)CC.O=C(O)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)CO
• Canonical SMILES: OC[C@@H](C(=O)O)NC(c1ccccc1)(c1ccccc1)c1ccccc1.CCN(CC)CC
• InChI: InChI=1S/C22H21NO3.C6H15N/c24-16-20(21(25)26)23-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;1-4-7(5-2)6-3/h1-15,20,23-24H,16H2,(H,25,26);4-6H2,1-3H3/t20-;/m0./s1
• InChIKey: HHNPFPJZXOFNOZ-BDQAORGHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-[(triphenylmethyl)amino]propanoic acid; triethylamine
• IUPAC Traditional name: (2S)-3-hydroxy-2-[(triphenylmethyl)amino]propanoic acid; triethylamine
• Synonyms: Triethylamine (S)-3-hydroxy-2-(tritylamino)propanoate

Database IDs

• CAS Number: 111061-44-0
• PubChem SID: 180675492
• PubChem CID: 13943567

CALCULATED PROPERTIES

• Acid pKa: 3.1728423
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7111614
• LogD (pH = 7.4): 1.1447898
• Log P: 1.7194304
• Molar Refractivity: 101.8658 cm^3
• Polarizability: 39.53859 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%