2-(2-amino-3-phenylpropanamido)-3-methylbutanoic acid

• ChemBase ID: 132728
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: CC(C)C(C(=O)O)NC(=O)C(Cc1ccccc1)N
• Canonical SMILES: NC(C(=O)NC(C(=O)O)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O3/c1-9(2)12(14(18)19)16-13(17)11(15)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)
• InChIKey: IEHDJWSAXBGJIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-phenylpropanamido)-3-methylbutanoic acid
• IUPAC Traditional name: phe-val
• Synonyms: Phe-Val

Database IDs

• CAS Number: 3918-90-9
• MDL Number: MFCD00026454
• PubChem SID: 162227005; 24898578
• PubChem CID: 4096934

CALCULATED PROPERTIES

• Acid pKa: 3.840322
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.83771783
• LogD (pH = 7.4): -0.91846937
• Log P: -0.8351254
• Molar Refractivity: 71.4093 cm^3
• Polarizability: 28.31271 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• 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