3-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}butanoic acid hydrochloride

• ChemBase ID: 120102
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: C(=O)(C(NC/C=C/c1ccccc1)C(C)C)O.Cl
• Canonical SMILES: CC(C(C(=O)O)NC/C=C/c1ccccc1)C.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11(2)13(14(16)17)15-10-6-9-12-7-4-3-5-8-12;/h3-9,11,13,15H,10H2,1-2H3,(H,16,17);1H/b9-6+
• InChIKey: CSUFVOQPXKWJJO-MLBSPLJJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}butanoic acid hydrochloride
• IUPAC Traditional name: 3-methyl-2-{[(2E)-3-phenylprop-2-en-1-yl]amino}butanoic acid hydrochloride
• Synonyms: 2-(cinnamylamino)-3-methylbutanoic acid hydrochloride

Database IDs

• PubChem SID: 162214455
• PubChem CID: 51051827

CALCULATED PROPERTIES

• Acid pKa: 2.1626153
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6044346
• LogD (pH = 7.4): 0.60387087
• Log P: 0.6045279
• Molar Refractivity: 69.1987 cm^3
• Polarizability: 26.934692 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds