methyl 2-{[(benzyloxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate

• ChemBase ID: 247862
• Molecular Formular: C19H21NO7S
• Molecular Mass: 407.43754
• Monoisotopic Mass: 407.10387302
• SMILES: S(=O)(=O)(OCC(NC(=O)OCc1ccccc1)C(=O)OC)c1ccc(cc1)C
• Canonical SMILES: COC(=O)C(NC(=O)OCc1ccccc1)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H21NO7S/c1-14-8-10-16(11-9-14)28(23,24)27-13-17(18(21)25-2)20-19(22)26-12-15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3,(H,20,22)
• InChIKey: VHGXRGXCDVQIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(benzyloxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• IUPAC Traditional name: methyl 2-{[(benzyloxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• Synonyms: methyl 2-{[(benzyloxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate

Database IDs

• PubChem SID: 164303772
• PubChem CID: 562227

CALCULATED PROPERTIES

• Acid pKa: 12.563012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2469952
• LogD (pH = 7.4): 3.2469926
• Log P: 3.2469954
• Molar Refractivity: 100.4328 cm^3
• Polarizability: 40.30927 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.824

Product Information

• Purity: 95%