2-(2-amino-3-phenylpropanamido)-4-methylpentanoic acid

• ChemBase ID: 104492
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)O
• Canonical SMILES: NC(C(=O)NC(C(=O)O)CC(C)C)Cc1ccccc1
• InChI: InChI=1S/C15H22N2O3/c1-10(2)8-13(15(19)20)17-14(18)12(16)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: RFCVXVPWSPOMFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-phenylpropanamido)-4-methylpentanoic acid
• IUPAC Traditional name: phe-leu
• Synonyms: PHE-LEU

Database IDs

• CAS Number: 3303-55-7
• PubChem SID: 162092218
• PubChem CID: 4078229

CALCULATED PROPERTIES

• Acid pKa: 3.8926826
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.47141108
• LogD (pH = 7.4): -0.55119246
• Log P: -0.46814746
• Molar Refractivity: 76.0873 cm^3
• Polarizability: 30.15101 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

DETAILS

MP Biomedicals - 02156131

Crystalline