2-[(3S)-3-(2-methylpropyl)-5-oxopiperazin-1-yl]acetic acid

• ChemBase ID: 802673
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: C(C(=O)O)N1C[C@@H](NC(=O)C1)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC(=O)N1)CC(=O)O)C
• InChI: InChI=1S/C10H18N2O3/c1-7(2)3-8-4-12(6-10(14)15)5-9(13)11-8/h7-8H,3-6H2,1-2H3,(H,11,13)(H,14,15)/t8-/m0/s1
• InChIKey: YNFYVDZAEOCPKI-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-(2-methylpropyl)-5-oxopiperazin-1-yl]acetic acid
• IUPAC Traditional name: [(3S)-3-(2-methylpropyl)-5-oxopiperazin-1-yl]acetic acid
• Synonyms: ((S)-3-ISOBUTYL-5-OXO-PIPERAZIN-1-YL)-ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.3130732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5172096
• LogD (pH = 7.4): -2.81202
• Log P: -1.4213659
• Molar Refractivity: 54.9996 cm^3
• Polarizability: 21.71929 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%