2-(2-amino-4-methylpentanamido)-3-phenylpropanoic acid

• ChemBase ID: 102565
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)Cc1ccccc1)N)C
• InChI: InChI=1S/C15H22N2O3/c1-10(2)8-12(16)14(18)17-13(15(19)20)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H,17,18)(H,19,20)
• InChIKey: KFKWRHQBZQICHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4-methylpentanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: leu-phe
• Synonyms: LEU-PHE; DL-Leucyl-DL-Phenylalanine; DL-LEU-DL-PHE; DL-Leu-DL-Phe

Database IDs

• CAS Number: 3063-05-6; 56217-82-4
• MDL Number: MFCD00037258
• PubChem SID: 162088477; 24896378
• PubChem CID: 259325

CALCULATED PROPERTIES

• Acid pKa: 3.9469116
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.4752047
• LogD (pH = 7.4): -0.5012784
• Log P: -0.46947634
• Molar Refractivity: 76.0873 cm^3
• Polarizability: 30.151001 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C15H22N2O3

DETAILS

MP Biomedicals - 02102176

Purity: 99%
Crystalline

MP Biomedicals - 02102192

Crystalline