2-[(3S)-3-benzyl-4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 811898
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: C1(=O)[C@@H](N(CCN1CC(=O)O)C(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)[C@@H]1Cc1ccccc1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H24N2O5/c1-18(2,3)25-17(24)20-10-9-19(12-15(21)22)16(23)14(20)11-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,22)/t14-/m0/s1
• InChIKey: NPWBAMOQBLYFEH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-benzyl-4-[(tert-butoxy)carbonyl]-2-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-benzyl-4-(tert-butoxycarbonyl)-2-oxopiperazin-1-yl]acetic acid
• Synonyms: (3S)-4-BOC-1-CARBOXYMETHYL-3-BENZYL-PIPERAZIN-2-ONE

Database IDs

• CAS Number: 215121-89-4

CALCULATED PROPERTIES

• Acid pKa: 3.546482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20668867
• LogD (pH = 7.4): -1.6207194
• Log P: 1.7402564
• Molar Refractivity: 90.6172 cm^3
• Polarizability: 35.37936 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%