methyl (2R)-2-[(2R)-4-methyl-2-(methylamino)pentanamido]-3-phenylpropanoate

• ChemBase ID: 184320
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)[C@@H](CC(C)C)NC
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O3/c1-12(2)10-14(18-3)16(20)19-15(17(21)22-4)11-13-8-6-5-7-9-13/h5-9,12,14-15,18H,10-11H2,1-4H3,(H,19,20)/t14-,15-/m1/s1
• InChIKey: IIPOBWRHQBMIQU-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2R)-4-methyl-2-(methylamino)pentanamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-[(2R)-4-methyl-2-(methylamino)pentanamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164240230
• PubChem CID: 1779142

CALCULATED PROPERTIES

• Acid pKa: 12.568734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7079317
• LogD (pH = 7.4): 0.68543565
• Log P: 2.3736806
• Molar Refractivity: 85.631 cm^3
• Polarizability: 34.08341 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds