1,3-diethyl 2-{[(ethoxycarbonyl)amino](phenyl)methyl}propanedioate

• ChemBase ID: 121904
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: C(C(NC(=O)OCC)c1ccccc1)(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(C(C(=O)OCC)C(=O)OCC)c1ccccc1
• InChI: InChI=1S/C17H23NO6/c1-4-22-15(19)13(16(20)23-5-2)14(18-17(21)24-6-3)12-10-8-7-9-11-12/h7-11,13-14H,4-6H2,1-3H3,(H,18,21)
• InChIKey: UNLPDTCAFWCZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-{[(ethoxycarbonyl)amino](phenyl)methyl}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-{[(ethoxycarbonyl)amino](phenyl)methyl}propanedioate
• Synonyms: diethyl 2-(((ethoxycarbonyl)amino)(phenyl)methyl)malonate

Database IDs

• PubChem SID: 162216257
• PubChem CID: 3094310

CALCULATED PROPERTIES

• Acid pKa: 13.7245245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4088058
• LogD (pH = 7.4): 2.4088058
• Log P: 2.4088058
• Molar Refractivity: 86.1287 cm^3
• Polarizability: 34.079464 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true