(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-phenylpropanoic acid; acetic acid

• ChemBase ID: 104509
• Molecular Formular: C38H42N4O7
• Molecular Mass: 666.76268
• Monoisotopic Mass: 666.3053497
• SMILES: CC(=O)O.N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.CC(=O)O
• InChI: InChI=1S/C36H38N4O5.C2H4O2/c37-29(21-25-13-5-1-6-14-25)33(41)38-30(22-26-15-7-2-8-16-26)34(42)39-31(23-27-17-9-3-10-18-27)35(43)40-32(36(44)45)24-28-19-11-4-12-20-28;1-2(3)4/h1-20,29-32H,21-24,37H2,(H,38,41)(H,39,42)(H,40,43)(H,44,45);1H3,(H,3,4)/t29-,30-,31-,32-;/m0./s1
• InChIKey: ZNXGDPZJFHYUQJ-WYDLTDSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-phenylpropanoic acid; acetic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-phenylpropanoic acid; acetic acid
• Synonyms: Tetra-L-phenylalanine; PHE-PHE-PHE-PHE ACETATE SALT

Database IDs

• CAS Number: 2667-02-9
• PubChem SID: 162091929
• PubChem CID: 71299707

CALCULATED PROPERTIES

• Acid pKa: 3.6124225
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 2.1735895
• LogD (pH = 7.4): 2.0184033
• Log P: 2.171338
• Molar Refractivity: 170.8655 cm^3
• Polarizability: 66.872086 Å^3
• Polar Surface Area: 150.62 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02156213

Acetate Salt