benzyl N-[(1S,2R)-1-carbamoyl-2-(methanesulfonyloxy)propyl]carbamate

• ChemBase ID: 161705
• Molecular Formular: C13H18N2O6S
• Molecular Mass: 330.35682
• Monoisotopic Mass: 330.08855731
• SMILES: [C@@H]([C@@H](C(=O)N)NC(=O)OCc1ccccc1)(OS(=O)(=O)C)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NC(=O)OCc1ccccc1)OS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O6S/c1-9(21-22(2,18)19)11(12(14)16)15-13(17)20-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H2,14,16)(H,15,17)/t9-,11+/m1/s1
• InChIKey: FKFRPOGPNHJBGP-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S,2R)-1-carbamoyl-2-(methanesulfonyloxy)propyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S,2R)-1-carbamoyl-2-(methanesulfonyloxy)propyl]carbamate
• Synonyms: N-[(1S,2R)-1-(Aminocarbonyl)-2-[(methylsulfonyl)oxy]propyl]-carbamic Acid Phenylmethyl Ester; [R-(R*,S*)]-1-(Aminocarbonyl)-2-[(methylsulfonyl)oxy]propyl]-carbamic Acid Phenylmethyl Ester; N-Benzyloxycarbonyl L-Threonine Amide O-Methanesulfonate

Database IDs

• CAS Number: 80082-51-5
• PubChem SID: 162255840
• PubChem CID: 13146199

CALCULATED PROPERTIES

• Acid pKa: 12.763952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08278619
• LogD (pH = 7.4): 0.08278454
• Log P: 0.08278621
• Molar Refractivity: 76.7145 cm^3
• Polarizability: 31.345951 Å^3
• Polar Surface Area: 124.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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