2-(2-{2-[2-(2-amino-3-phenylpropanamido)-3-phenylpropanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-phenylpropanoic acid

• ChemBase ID: 104510
• Molecular Formular: C45H47N5O6
• Molecular Mass: 753.88458
• Monoisotopic Mass: 753.35263425
• SMILES: NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C45H47N5O6/c46-36(26-31-16-6-1-7-17-31)41(51)47-37(27-32-18-8-2-9-19-32)42(52)48-38(28-33-20-10-3-11-21-33)43(53)49-39(29-34-22-12-4-13-23-34)44(54)50-40(45(55)56)30-35-24-14-5-15-25-35/h1-25,36-40H,26-30,46H2,(H,47,51)(H,48,52)(H,49,53)(H,50,54)(H,55,56)
• InChIKey: YQUHACPEXSVYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-3-phenylpropanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-phenylpropanoic acid
• IUPAC Traditional name: 2-(2-{2-[2-(2-amino-3-phenylpropanamido)-3-phenylpropanamido]-3-phenylpropanamido}-3-phenylpropanamido)-3-phenylpropanoic acid
• Synonyms: Penta-L-phenylalanine; PHE-PHE-PHE-PHE-PHE; Phe-Phe-Phe-Phe-Phe acetate salt

Database IDs

• CAS Number: 65757-10-0
• MDL Number: MFCD00083786
• PubChem SID: 162091075; 24898392
• PubChem CID: 5194736

CALCULATED PROPERTIES

• Acid pKa: 3.6124225
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 3.293397
• LogD (pH = 7.4): 3.1382058
• Log P: 3.2911453
• Molar Refractivity: 212.7819 cm^3
• Polarizability: 83.20111 Å^3
• Polar Surface Area: 179.72 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• 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): C45H47N5O6 · C2H4O2

DETAILS

MP Biomedicals - 02156214

Crystalline

Sigma Aldrich - P3121

Amino Acid Sequence
Phe-Phe-Phe-Phe-Phe