methyl 2-(2-amino-4-methylpentanamido)-3-phenylpropanoate hydrochloride

• ChemBase ID: 181389
• Molecular Formular: C16H25ClN2O3
• Molecular Mass: 328.8343
• Monoisotopic Mass: 328.15537035
• SMILES: C(=O)(NC(C(=O)OC)Cc1ccccc1)C(CC(C)C)N.Cl
• Canonical SMILES: COC(=O)C(NC(=O)C(CC(C)C)N)Cc1ccccc1.Cl
• InChI: InChI=1S/C16H24N2O3.ClH/c1-11(2)9-13(17)15(19)18-14(16(20)21-3)10-12-7-5-4-6-8-12;/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19);1H
• InChIKey: ZFDDNDZIYSOTHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-amino-4-methylpentanamido)-3-phenylpropanoate hydrochloride
• IUPAC Traditional name: methyl 2-(2-amino-4-methylpentanamido)-3-phenylpropanoate hydrochloride

Database IDs

• PubChem SID: 164237299
• PubChem CID: 52993176

CALCULATED PROPERTIES

• Acid pKa: 12.529662
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7378203
• LogD (pH = 7.4): 0.87511307
• Log P: 1.9411002
• Molar Refractivity: 80.8564 cm^3
• Polarizability: 32.242664 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds