2-(3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid hydrochloride

• ChemBase ID: 155211
• Molecular Formular: C16H25ClN2O4
• Molecular Mass: 344.8337
• Monoisotopic Mass: 344.15028497
• SMILES: CC(C)CC(C(=O)O)NC(=O)C(C(Cc1ccccc1)N)O.Cl
• Canonical SMILES: OC(C(=O)NC(C(=O)O)CC(C)C)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C16H24N2O4.ClH/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11;/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22);1H
• InChIKey: XGDFITZJGKUSDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-2-hydroxy-4-phenylbutanamido)-4-methylpentanoic acid hydrochloride
• IUPAC Traditional name: bestatin hydrochloride
• Synonyms: ([2R,3R]-3-Amino-2-hydroxy-4-phenylbutanoyl)-L-leucine; Epibestatin hydrochloride

Database IDs

• CAS Number: 100992-60-7
• MDL Number: MFCD00070386
• PubChem SID: 24278406; 162249349
• PubChem CID: 16219297

CALCULATED PROPERTIES

• Acid pKa: 3.7260025
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.1024202
• LogD (pH = 7.4): -1.1396116
• Log P: -1.0995758
• Molar Refractivity: 82.0498 cm^3
• Polarizability: 32.62761 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 8
• 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
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Empirical Formula (Hill Notation): C16H24N2O4 · HCl