(2S)-2-amino-1-{[(benzyloxy)carbonyl]oxy}-2-[(benzyloxy)methyl]ethan-1-one

• ChemBase ID: 110107
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: N[C@@H](COCc1ccccc1)C(=O)OC(=O)OCc1ccccc1
• Canonical SMILES: O=C(OC(=O)[C@H](COCc1ccccc1)N)OCc1ccccc1
• InChI: InChI=1S/C18H19NO5/c19-16(13-22-11-14-7-3-1-4-8-14)17(20)24-18(21)23-12-15-9-5-2-6-10-15/h1-10,16H,11-13,19H2/t16-/m0/s1
• InChIKey: IRFFIHPCPPVHCK-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-{[(benzyloxy)carbonyl]oxy}-2-[(benzyloxy)methyl]ethan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-{[(benzyloxy)carbonyl]oxy}-2-[(benzyloxy)methyl]ethanone
• Synonyms: CARBOBENZOXY-O-BENZYL-L-SERINE

Database IDs

• PubChem SID: 162106357
• PubChem CID: 22802854

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7852192
• LogD (pH = 7.4): 2.9192207
• Log P: 2.996569
• Molar Refractivity: 87.0793 cm^3
• Polarizability: 34.72132 Å^3
• Polar Surface Area: 87.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213771

MP Biomedicals Rare Chemical collection