3-[(3S)-3-(2-methylpropyl)piperazin-1-yl]propanoic acid

• ChemBase ID: 815277
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: C(=O)(CCN1C[C@@H](NCC1)CC(C)C)O
• Canonical SMILES: CC(C[C@@H]1NCCN(C1)CCC(=O)O)C
• InChI: InChI=1S/C11H22N2O2/c1-9(2)7-10-8-13(6-4-12-10)5-3-11(14)15/h9-10,12H,3-8H2,1-2H3,(H,14,15)/t10-/m0/s1
• InChIKey: WDSPVKSRJLHIHL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S)-3-(2-methylpropyl)piperazin-1-yl]propanoic acid
• IUPAC Traditional name: 3-[(3S)-3-(2-methylpropyl)piperazin-1-yl]propanoic acid
• Synonyms: (S)-3-(3-isobutylpiperazin-1-yl)propanoic acid

Database IDs

• CAS Number: 1240582-69-7

CALCULATED PROPERTIES

• Acid pKa: 3.9612339
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8840066
• LogD (pH = 7.4): -1.5611792
• Log P: -1.5612049
• Molar Refractivity: 59.6199 cm^3
• Polarizability: 23.826649 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%