benzyl N-{1-[(benzyloxy)carbamoyl]-2-hydroxyethyl}carbamate

• ChemBase ID: 161755
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: C(ONC(=O)C(CO)NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: OCC(C(=O)NOCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H20N2O5/c21-11-16(17(22)20-25-13-15-9-5-2-6-10-15)19-18(23)24-12-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,19,23)(H,20,22)
• InChIKey: ATHRZWZDILASFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-{1-[(benzyloxy)carbamoyl]-2-hydroxyethyl}carbamate
• IUPAC Traditional name: benzyl N-[1-(benzyloxycarbamoyl)-2-hydroxyethyl]carbamate
• Synonyms: [(R,S)-1-(Hydroxymethyl)-2-oxo-2-[(phenylmethoxy)amino]ethyl]carbamic Acid Phenylmethyl Ester; (R,S)-[1-[(Benzyloxy)carbamoyl]-2-hydroxyethyl]carbamic Acid Benzyl Ester

Database IDs

• CAS Number: 26048-95-3
• PubChem SID: 162255890
• PubChem CID: 53411658

CALCULATED PROPERTIES

• Acid pKa: 4.672204
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1885709
• LogD (pH = 7.4): 0.89261156
• Log P: 1.8292991
• Molar Refractivity: 90.4027 cm^3
• Polarizability: 35.41569 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B286135

Intermediate for synthesis of D,L-Alanosine.