2-({2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid

• ChemBase ID: 36403
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(N1CCN(CC1)CCO)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H23N3O4/c20-11-10-17-6-8-18(9-7-17)15(21)12-19(13-16(22)23)14-4-2-1-3-5-14/h1-5,20H,6-13H2,(H,22,23)
• InChIKey: YFEZNKRIRBGJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• IUPAC Traditional name: ({2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino)acetic acid
• Synonyms: [{2-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-oxoethyl}(phenyl)amino]acetic acid

Database IDs

• MDL Number: MFCD12027694
• PubChem SID: 160999710
• PubChem CID: 25220078

CALCULATED PROPERTIES

• Acid pKa: 3.956499
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6944814
• LogD (pH = 7.4): -3.2028937
• Log P: -2.7053885
• Molar Refractivity: 86.6138 cm^3
• Polarizability: 33.063694 Å^3
• Polar Surface Area: 84.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false