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

• ChemBase ID: 36363
• Molecular Formular: C18H25N3O6
• Molecular Mass: 379.4076
• Monoisotopic Mass: 379.17433554
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN(c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C18H25N3O6/c1-3-27-18(25)20-10-8-19(9-11-20)16(22)12-21(13-17(23)24)14-4-6-15(26-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,23,24)
• InChIKey: FVMNLZZJTNOWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027652
• PubChem SID: 160999670
• PubChem CID: 25220036

CALCULATED PROPERTIES

• Acid pKa: 4.081095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.8616889
• LogD (pH = 7.4): -2.540619
• Log P: 0.5701076
• Molar Refractivity: 97.4281 cm^3
• Polarizability: 37.258907 Å^3
• Polar Surface Area: 99.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false