ethyl 3-{3-[(2-hydroxyphenyl)formamido]propanamido}propanoate

• ChemBase ID: 180872
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: c1(C(=O)NCCC(=O)NCCC(=O)OCC)c(O)cccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)CCNC(=O)c1ccccc1O
• InChI: InChI=1S/C15H20N2O5/c1-2-22-14(20)8-10-16-13(19)7-9-17-15(21)11-5-3-4-6-12(11)18/h3-6,18H,2,7-10H2,1H3,(H,16,19)(H,17,21)
• InChIKey: MEKXUUHTAABSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{3-[(2-hydroxyphenyl)formamido]propanamido}propanoate
• IUPAC Traditional name: ethyl 3-{3-[(2-hydroxyphenyl)formamido]propanamido}propanoate

Database IDs

• PubChem SID: 164236782
• PubChem CID: 1747695

CALCULATED PROPERTIES

• Acid pKa: 8.193338
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.74255157
• LogD (pH = 7.4): 0.6791152
• Log P: 0.7434244
• Molar Refractivity: 79.8186 cm^3
• Polarizability: 30.556614 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds