benzyl (2S)-2-[(diphenylmethylidene)amino]-3-hydroxypropanoate

• ChemBase ID: 161526
• Molecular Formular: C23H21NO3
• Molecular Mass: 359.41774
• Monoisotopic Mass: 359.15214354
• SMILES: c1cccc(c1)COC(=O)[C@H](CO)/N=C(/c1ccccc1)\c1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)OCc1ccccc1)/N=C(/c1ccccc1)\c1ccccc1
• InChI: InChI=1S/C23H21NO3/c25-16-21(23(26)27-17-18-10-4-1-5-11-18)24-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,25H,16-17H2/t21-/m0/s1
• InChIKey: VPAWZKGPNOLUAC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-[(diphenylmethylidene)amino]-3-hydroxypropanoate
• IUPAC Traditional name: benzyl (2S)-2-[(diphenylmethylidene)amino]-3-hydroxypropanoate
• Synonyms: N-(Diphenylmethylene)-L-serine Benzyl Ester; N-(Diphenylmethylene)-L-serine Phenylmethyl Ester; Benzyl N-(Diphenylmethylene)-L-serinate

Database IDs

• CAS Number: 145362-72-7
• PubChem SID: 162255661
• PubChem CID: 10872078

CALCULATED PROPERTIES

• Acid pKa: 14.586098
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.538822
• LogD (pH = 7.4): 4.5391374
• Log P: 4.539141
• Molar Refractivity: 105.0912 cm^3
• Polarizability: 40.821613 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid

Safety Information

• Storage Condition: -20°C Freezer