2-{4-[(tert-butoxy)carbonyl]-5-(3-methylbutan-2-yl)-2-oxopiperazin-1-yl}acetic acid

• ChemBase ID: 802645
• Molecular Formular: C16H28N2O5
• Molecular Mass: 328.40392
• Monoisotopic Mass: 328.19982201
• SMILES: C1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)C(C(C)C)C
• Canonical SMILES: CC(C1CN(CC(=O)O)C(=O)CN1C(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C16H28N2O5/c1-10(2)11(3)12-7-17(9-14(20)21)13(19)8-18(12)15(22)23-16(4,5)6/h10-12H,7-9H2,1-6H3,(H,20,21)
• InChIKey: NQNBFPJVBPDUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6838062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26362687
• LogD (pH = 7.4): -1.7611014
• Log P: 1.5508238
• Molar Refractivity: 84.0683 cm^3
• Polarizability: 33.18107 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%