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

• ChemBase ID: 104508
• Molecular Formular: C27H29N3O4
• Molecular Mass: 459.53686
• Monoisotopic Mass: 459.21580642
• SMILES: NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H29N3O4/c28-22(16-19-10-4-1-5-11-19)25(31)29-23(17-20-12-6-2-7-13-20)26(32)30-24(27(33)34)18-21-14-8-3-9-15-21/h1-15,22-24H,16-18,28H2,(H,29,31)(H,30,32)(H,33,34)
• InChIKey: CBENHWCORLVGEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-3-phenylpropanamido)-3-phenylpropanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: phe-phe-phe
• Synonyms: Tri-L-phenylalanine; PHE-PHE-PHE

Database IDs

• CAS Number: 2578-81-6
• PubChem SID: 162091074
• PubChem CID: 3625947

CALCULATED PROPERTIES

• Acid pKa: 3.6641054
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0539898
• LogD (pH = 7.4): 0.8993658
• Log P: 1.0521357
• Molar Refractivity: 128.9491 cm^3
• Polarizability: 50.543198 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156212

(Tri-L-phenylalanine)