2-(2-amino-3-phenylpropanamido)-4-methylpentanamide hydrochloride

• ChemBase ID: 131128
• Molecular Formular: C15H24ClN3O2
• Molecular Mass: 313.82296
• Monoisotopic Mass: 313.1557047
• SMILES: CC(C)CC(C(=O)N)NC(=O)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)NC(C(=O)N)CC(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H23N3O2.ClH/c1-10(2)8-13(14(17)19)18-15(20)12(16)9-11-6-4-3-5-7-11;/h3-7,10,12-13H,8-9,16H2,1-2H3,(H2,17,19)(H,18,20);1H
• InChIKey: YRENTNOEBSBIHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-phenylpropanamido)-4-methylpentanamide hydrochloride
• IUPAC Traditional name: 2-(2-amino-3-phenylpropanamido)-4-methylpentanamide hydrochloride
• Synonyms: Phe-Leu amide hydrochloride

Database IDs

• CAS Number: 81638-86-0
• PubChem SID: 162225406
• PubChem CID: 45157718

CALCULATED PROPERTIES

• Acid pKa: 12.848279
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.1625501
• LogD (pH = 7.4): 0.506775
• Log P: 0.9882636
• Molar Refractivity: 77.9095 cm^3
• Polarizability: 30.843588 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter