2-{5-benzyl-4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid

• ChemBase ID: 802657
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N1CC(=O)N(CC1Cc1ccccc1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O5/c1-18(2,3)25-17(24)20-11-15(21)19(12-16(22)23)10-14(20)9-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,22,23)
• InChIKey: JLKQDKIZRSVVSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-benzyl-4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl}acetic acid
• IUPAC Traditional name: [5-benzyl-4-(tert-butoxycarbonyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: 2-BENZYL-4-CARBOXYMETHYL-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 3.5469418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35843506
• LogD (pH = 7.4): -1.7727609
• Log P: 1.5880672
• Molar Refractivity: 90.5421 cm^3
• Polarizability: 35.37942 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%