2-[(2S)-4-[(tert-butoxy)carbonyl]-6-oxopiperazin-2-yl]acetic acid

• ChemBase ID: 802596
• Molecular Formular: C11H18N2O5
• Molecular Mass: 258.27102
• Monoisotopic Mass: 258.12157169
• SMILES: C1[C@@H](NC(=O)CN1C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C1N[C@@H](CC(=O)O)CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O5/c1-11(2,3)18-10(17)13-5-7(4-9(15)16)12-8(14)6-13/h7H,4-6H2,1-3H3,(H,12,14)(H,15,16)/t7-/m0/s1
• InChIKey: UYQKBNXNQNPGKT-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-4-[(tert-butoxy)carbonyl]-6-oxopiperazin-2-yl]acetic acid
• IUPAC Traditional name: [(2S)-4-(tert-butoxycarbonyl)-6-oxopiperazin-2-yl]acetic acid
• Synonyms: (S)-3-CARBOXYMETHYL-5-OXO-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

CALCULATED PROPERTIES

• Acid pKa: 4.258138
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6755556
• LogD (pH = 7.4): -3.4047997
• Log P: -0.41173047
• Molar Refractivity: 60.9772 cm^3
• Polarizability: 24.06846 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%