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

• ChemBase ID: 131137
• Molecular Formular: C25H31N3O6
• Molecular Mass: 469.53014
• Monoisotopic Mass: 469.22128573
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)O
• Canonical SMILES: OC(=O)CNC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C25H31N3O6/c1-25(2,3)34-24(33)28-20(15-18-12-8-5-9-13-18)23(32)27-19(22(31)26-16-21(29)30)14-17-10-6-4-7-11-17/h4-13,19-20H,14-16H2,1-3H3,(H,26,31)(H,27,32)(H,28,33)(H,29,30)
• InChIKey: OJBXRIGCBKNSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido)-3-phenylpropanamido]acetic acid
• IUPAC Traditional name: (2-{2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido}-3-phenylpropanamido)acetic acid
• Synonyms: Boc-Phe-Phe-Gly

Database IDs

• CAS Number: 82816-76-0
• MDL Number: MFCD00057826
• PubChem SID: 162225415
• PubChem CID: 5049867

CALCULATED PROPERTIES

• Acid pKa: 3.8293674
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.9103998
• LogD (pH = 7.4): -0.664416
• Log P: 2.5842366
• Molar Refractivity: 124.7092 cm^3
• Polarizability: 48.73261 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3