ethyl 2-[3-hydroxy-2-(phenylformamido)propanamido]acetate

• ChemBase ID: 191557
• Molecular Formular: C14H18N2O5
• Molecular Mass: 294.30312
• Monoisotopic Mass: 294.12157169
• SMILES: C(=O)(NC(C(=O)NCC(=O)OCC)CO)c1ccccc1
• Canonical SMILES: CCOC(=O)CNC(=O)C(NC(=O)c1ccccc1)CO
• InChI: InChI=1S/C14H18N2O5/c1-2-21-12(18)8-15-14(20)11(9-17)16-13(19)10-6-4-3-5-7-10/h3-7,11,17H,2,8-9H2,1H3,(H,15,20)(H,16,19)
• InChIKey: LESWXOFAUJVWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3-hydroxy-2-(phenylformamido)propanamido]acetate
• IUPAC Traditional name: ethyl 2-[3-hydroxy-2-(phenylformamido)propanamido]acetate

Database IDs

• PubChem SID: 164247467
• PubChem CID: 3789394

CALCULATED PROPERTIES

• Acid pKa: 12.108772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5551816
• LogD (pH = 7.4): -0.555189
• Log P: -0.55518144
• Molar Refractivity: 74.4765 cm^3
• Polarizability: 28.742393 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds