2-[(5R)-4-[(tert-butoxy)carbonyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 802647
• Molecular Formular: C15H26N2O5
• Molecular Mass: 314.37734
• Monoisotopic Mass: 314.18417194
• SMILES: [C@H]1(CN(C(=O)CN1C(=O)OC(C)(C)C)CC(=O)O)CC(C)C
• Canonical SMILES: CC(C[C@@H]1CN(CC(=O)O)C(=O)CN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H26N2O5/c1-10(2)6-11-7-16(9-13(19)20)12(18)8-17(11)14(21)22-15(3,4)5/h10-11H,6-9H2,1-5H3,(H,19,20)/t11-/m1/s1
• InChIKey: NQIGCCSITTUSOY-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6176007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6925251
• LogD (pH = 7.4): -2.1509655
• Log P: 1.185851
• Molar Refractivity: 79.5967 cm^3
• Polarizability: 31.35393 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%