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

• ChemBase ID: 802576
• Molecular Formular: C6H10N2O3
• Molecular Mass: 158.1552
• Monoisotopic Mass: 158.06914219
• SMILES: C(C(=O)O)[C@H]1C(=O)NCCN1
• Canonical SMILES: OC(=O)C[C@@H]1NCCNC1=O
• InChI: InChI=1S/C6H10N2O3/c9-5(10)3-4-6(11)8-2-1-7-4/h4,7H,1-3H2,(H,8,11)(H,9,10)/t4-/m0/s1
• InChIKey: DXJIRWKIYQMFBA-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.373069
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9417078
• LogD (pH = 7.4): -4.3563423
• Log P: -3.9405606
• Molar Refractivity: 36.0572 cm^3
• Polarizability: 14.432061 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%