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

• ChemBase ID: 36369
• Molecular Formular: C17H25N3O5
• Molecular Mass: 351.3975
• Monoisotopic Mass: 351.17942092
• SMILES: C(=O)(N1CCN(CC1)CCO)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CN(c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C17H25N3O5/c1-25-15-4-2-14(3-5-15)20(13-17(23)24)12-16(22)19-8-6-18(7-9-19)10-11-21/h2-5,21H,6-13H2,1H3,(H,23,24)
• InChIKey: MTBSRFIZCWKLFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027658
• PubChem SID: 160999676
• PubChem CID: 25220042

CALCULATED PROPERTIES

• Acid pKa: 3.7477608
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.921722
• LogD (pH = 7.4): -3.414794
• Log P: -2.9242148
• Molar Refractivity: 93.077 cm^3
• Polarizability: 35.60584 Å^3
• Polar Surface Area: 93.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false