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

• ChemBase ID: 815309
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(CCN1[C@H](CN(CC1)C(=O)OC(C)(C)C)Cc1ccccc1)O
• Canonical SMILES: OC(=O)CCN1CCN(C[C@@H]1Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)21-12-11-20(10-9-17(22)23)16(14-21)13-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,23)/t16-/m0/s1
• InChIKey: ILGLVKNQFNFOEM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-benzyl-4-[(tert-butoxy)carbonyl]piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(2S)-2-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl]propanoic acid
• Synonyms: (S)-3-(2-benzyl-4-(tert-butoxycarbonyl)piperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1060814-19-8

CALCULATED PROPERTIES

• Acid pKa: 3.4080276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.035032008
• LogD (pH = 7.4): -0.10978145
• Log P: 0.031891298
• Molar Refractivity: 95.5604 cm^3
• Polarizability: 37.487896 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%