tert-butyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-hydroxybutanoate

• ChemBase ID: 163216
• Molecular Formular: C16H23NO5
• Molecular Mass: 309.35752
• Monoisotopic Mass: 309.15762284
• SMILES: OCC[C@H](NC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: OCC[C@@H](C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C16H23NO5/c1-16(2,3)22-14(19)13(9-10-18)17-15(20)21-11-12-7-5-4-6-8-12/h4-8,13,18H,9-11H2,1-3H3,(H,17,20)/t13-/m0/s1
• InChIKey: FXRLWSYREBUSNL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-hydroxybutanoate
• IUPAC Traditional name: tert-butyl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-hydroxybutanoate
• Synonyms: N-[(Phenylmethoxy)carbonyl]-L-homoserine 1,1-Dimethylethyl Ester; N-(Benzyloxycarbonyl)-L-homoserine tert-Butyl Ester; t-Butyl (2S)-2-[(Benzyloxycarbonylamino)]-4-hydroxybutyrate

Database IDs

• CAS Number: 78266-81-6
• PubChem SID: 162257351
• PubChem CID: 10804815

CALCULATED PROPERTIES

• Acid pKa: 13.411403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.796803
• LogD (pH = 7.4): 1.7968026
• Log P: 1.796803
• Molar Refractivity: 81.1611 cm^3
• Polarizability: 32.06067 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Colourless Oil

Safety Information

• Storage Condition: -20°C Freezer