2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid

• ChemBase ID: 155296
• Molecular Formular: C28H29N3O6
• Molecular Mass: 503.54636
• Monoisotopic Mass: 503.20563566
• SMILES: c1ccc(cc1)CC(C(=O)NCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)
• InChIKey: ZSOSVHOISBSKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid
• IUPAC Traditional name: [2-(2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid
• Synonyms: Z-D-Phe-Phe-Gly

Database IDs

• CAS Number: 75539-79-6
• MDL Number: MFCD00063351
• PubChem SID: 162249434; 24893160
• PubChem CID: 3634932

CALCULATED PROPERTIES

• Acid pKa: 3.8293674
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5809132
• LogD (pH = 7.4): 0.0060964883
• Log P: 3.25475
• Molar Refractivity: 135.5162 cm^3
• Polarizability: 52.777798 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (TLC)
• Empirical Formula (Hill Notation): C28H29N3O6

DETAILS

Sigma Aldrich - C9405

Biochem/physiol Actions
Virus replication inhibitor.