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

• ChemBase ID: 36382
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CN(c1ccc(cc1)OC)CC(=O)O
• InChI: InChI=1S/C19H26N2O6/c1-3-27-19(25)14-8-10-20(11-9-14)17(22)12-21(13-18(23)24)15-4-6-16(26-2)7-5-15/h4-7,14H,3,8-13H2,1-2H3,(H,23,24)
• InChIKey: QESVNQYGNVMRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027672
• PubChem SID: 160999689
• PubChem CID: 25220056

CALCULATED PROPERTIES

• Acid pKa: 4.123865
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.29517993
• LogD (pH = 7.4): -1.9879783
• Log P: 1.0958072
• Molar Refractivity: 98.6342 cm^3
• Polarizability: 37.928432 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false