2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid hydrochloride

• ChemBase ID: 276127
• Molecular Formular: C14H21ClN2O3
• Molecular Mass: 300.78114
• Monoisotopic Mass: 300.12407022
• SMILES: C(=O)(NC(C(=O)O)Cc1ccccc1)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)NC(C(=O)O)Cc1ccccc1)C(C)C.Cl
• InChI: InChI=1S/C14H20N2O3.ClH/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10;/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19);1H
• InChIKey: COJUZXNEOMXFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid hydrochloride
• IUPAC Traditional name: 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid hydrochloride
• Synonyms: 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid hydrochloride

Database IDs

• MDL Number: MFCD19382048
• PubChem SID: 164332037
• PubChem CID: 53530141

CALCULATED PROPERTIES

• Acid pKa: 3.9012997
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84141636
• LogD (pH = 7.4): -0.8625263
• Log P: -0.8361739
• Molar Refractivity: 71.4093 cm^3
• Polarizability: 28.3127 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): -0.74

Product Information

• Purity: 95%