benzyl 2-({1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carboxylate

• ChemBase ID: 132888
• Molecular Formular: C23H33N3O6
• Molecular Mass: 447.52462
• Monoisotopic Mass: 447.23693579
• SMILES: CCOC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)C(NC(=O)C1CCCN1C(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C23H33N3O6/c1-4-31-20(27)14-24-21(28)18(13-16(2)3)25-22(29)19-11-8-12-26(19)23(30)32-15-17-9-6-5-7-10-17/h5-7,9-10,16,18-19H,4,8,11-15H2,1-3H3,(H,24,28)(H,25,29)
• InChIKey: IDHICUTZYMBRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-({1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-({1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-methylbutyl}carbamoyl)pyrrolidine-1-carboxylate
• Synonyms: Z-Pro-Leu-Gly ethyl ester

Database IDs

• CAS Number: 7784-82-9
• MDL Number: MFCD00057963
• PubChem SID: 24893042; 162227165
• PubChem CID: 259365

CALCULATED PROPERTIES

• Molar Refractivity: 117.1586 cm^3
• Polarizability: 46.05003 Å^3
• Polar Surface Area: 114.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 12.095995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9715749
• LogD (pH = 7.4): 1.9715673
• Log P: 1.971575

PROPERTIES

Safety Information

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