2-(3-methylbutyl)-N,N'-bis[(1R)-1-phenylethyl]propanediamide

• ChemBase ID: 217617
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: C(=O)(C(C(=O)N[C@@H](c1ccccc1)C)CCC(C)C)N[C@@H](c1ccccc1)C
• Canonical SMILES: CC(CCC(C(=O)N[C@@H](c1ccccc1)C)C(=O)N[C@@H](c1ccccc1)C)C
• InChI: InChI=1S/C24H32N2O2/c1-17(2)15-16-22(23(27)25-18(3)20-11-7-5-8-12-20)24(28)26-19(4)21-13-9-6-10-14-21/h5-14,17-19,22H,15-16H2,1-4H3,(H,25,27)(H,26,28)/t18-,19-/m1/s1
• InChIKey: RTERSVKGKRXLAJ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylbutyl)-N,N'-bis[(1R)-1-phenylethyl]propanediamide
• IUPAC Traditional name: 2-(3-methylbutyl)-N,N'-bis[(1R)-1-phenylethyl]propanediamide

Database IDs

• PubChem SID: 164273527
• PubChem CID: 5575968

CALCULATED PROPERTIES

• Acid pKa: 13.516536
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.9481573
• LogD (pH = 7.4): 4.948157
• Log P: 4.9481573
• Molar Refractivity: 113.4145 cm^3
• Polarizability: 44.45137 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds