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

• ChemBase ID: 36397
• Molecular Formular: C17H23N3O5
• Molecular Mass: 349.38162
• Monoisotopic Mass: 349.16377085
• SMILES: C(=O)(N1CCN(C(=O)OCC)CC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C17H23N3O5/c1-2-25-17(24)19-10-8-18(9-11-19)15(21)12-20(13-16(22)23)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,22,23)
• InChIKey: KIXJFPBHDUBIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027688
• PubChem SID: 160999704
• PubChem CID: 25220072

CALCULATED PROPERTIES

• Acid pKa: 4.294385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5020218
• LogD (pH = 7.4): -2.2392957
• Log P: 0.7277788
• Molar Refractivity: 90.9649 cm^3
• Polarizability: 34.710255 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false