tert-butyl N-[(1R)-1-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)carbamoyl}-3-methylbutyl]carbamate

• ChemBase ID: 180986
• Molecular Formular: C22H34N2O5
• Molecular Mass: 406.51576
• Monoisotopic Mass: 406.2467722
• SMILES: C(=O)([C@H](NC(=O)OC(C)(C)C)CC(C)C)N(C(Cc1cc2c(OCO2)cc1)C)C
• Canonical SMILES: CC(C[C@H](C(=O)N(C(Cc1ccc2c(c1)OCO2)C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C22H34N2O5/c1-14(2)10-17(23-21(26)29-22(4,5)6)20(25)24(7)15(3)11-16-8-9-18-19(12-16)28-13-27-18/h8-9,12,14-15,17H,10-11,13H2,1-7H3,(H,23,26)/t15?,17-/m1/s1
• InChIKey: GCXGNFYGXVEKQB-OMOCHNIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R)-1-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)carbamoyl}-3-methylbutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R)-1-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](methyl)carbamoyl}-3-methylbutyl]carbamate

Database IDs

• PubChem SID: 164236896
• PubChem CID: 16395099

CALCULATED PROPERTIES

• Acid pKa: 13.408357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8608487
• LogD (pH = 7.4): 3.8608482
• Log P: 3.8608487
• Molar Refractivity: 110.2128 cm^3
• Polarizability: 43.54228 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds