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

• ChemBase ID: 103873
• Molecular Formular: C22H26N4O5
• Molecular Mass: 426.46564
• Monoisotopic Mass: 426.19031995
• SMILES: NC(Cc1ccccc1)C(=O)NCC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(CNC(=O)C(Cc1ccccc1)N)NCC(=O)NC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O5/c23-17(11-15-7-3-1-4-8-15)21(29)25-13-19(27)24-14-20(28)26-18(22(30)31)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14,23H2,(H,24,27)(H,25,29)(H,26,28)(H,30,31)
• InChIKey: NWFLONJLUJYCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-amino-3-phenylpropanamido)acetamido]acetamido}-3-phenylpropanoic acid
• IUPAC Traditional name: phe-gly-gly-phe
• Synonyms: Phe-Gly-Gly-Phe; PHE-GLY-GLY-PHE

Database IDs

• CAS Number: 40204-87-3
• MDL Number: MFCD00083781
• PubChem SID: 24898429; 162091035
• PubChem CID: 3327925

CALCULATED PROPERTIES

• Acid pKa: 3.5411804
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.2768428
• LogD (pH = 7.4): -2.432614
• Log P: -2.2795675
• Molar Refractivity: 112.6397 cm^3
• Polarizability: 44.038578 Å^3
• Polar Surface Area: 150.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

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)