methyl 3-hydroxy-2-[(triphenylmethyl)amino]butanoate

• ChemBase ID: 257032
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: N(C(C(=O)OC)C(O)C)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)C(C(O)C)NC(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25NO3/c1-18(26)22(23(27)28-2)25-24(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18,22,25-26H,1-2H3
• InChIKey: KXZWRQGFZBZTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-hydroxy-2-[(triphenylmethyl)amino]butanoate
• IUPAC Traditional name: methyl 3-hydroxy-2-[(triphenylmethyl)amino]butanoate
• Synonyms: methyl N-tritylthreoninate

Database IDs

• MDL Number: MFCD08517754
• PubChem SID: 164312942
• PubChem CID: 13389696

CALCULATED PROPERTIES

• Acid pKa: 14.659399
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.48132
• LogD (pH = 7.4): 4.525786
• Log P: 4.5263834
• Molar Refractivity: 111.0537 cm^3
• Polarizability: 43.48919 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.945

Product Information

• Purity: 95%