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

• ChemBase ID: 18691
• Molecular Formular: C10H18N2O3
• Molecular Mass: 214.26152
• Monoisotopic Mass: 214.13174245
• SMILES: N1(C(C(=O)NCC1)CC(=O)O)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)O)C
• InChI: InChI=1S/C10H18N2O3/c1-7(2)6-12-4-3-11-10(15)8(12)5-9(13)14/h7-8H,3-6H2,1-2H3,(H,11,15)(H,13,14)
• InChIKey: VBMLEMPUUKCWEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetic acid
• IUPAC Traditional name: [1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetic acid
• Synonyms: (1-Isobutyl-3-oxo-piperazin-2-yl)-acetic acid; (1-isobutyl-3-oxo-2-piperazinyl)acetic acid

Database IDs

• MDL Number: MFCD05666733
• PubChem SID: 160981998
• PubChem CID: 3274793

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -1.63
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4

JChem

• Acid pKa: 3.6673963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5857306
• LogD (pH = 7.4): -2.6992261
• Log P: -2.585981
• Molar Refractivity: 55.0961 cm^3
• Polarizability: 21.71929 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false