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

• ChemBase ID: 802667
• Molecular Formular: C7H12N2O3
• Molecular Mass: 172.18178
• Monoisotopic Mass: 172.08479225
• SMILES: C(C(=O)O)N1C[C@@H](NC(=O)C1)C
• Canonical SMILES: C[C@H]1CN(CC(=O)O)CC(=O)N1
• InChI: InChI=1S/C7H12N2O3/c1-5-2-9(4-7(11)12)3-6(10)8-5/h5H,2-4H2,1H3,(H,8,10)(H,11,12)/t5-/m0/s1
• InChIKey: NRNGKIIQTJJFBW-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 2.9856105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0090425
• LogD (pH = 7.4): -4.2331157
• Log P: -2.9016178
• Molar Refractivity: 41.326 cm^3
• Polarizability: 16.247286 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%