methyl 3-(2-phenoxypropanamido)propanoate

• ChemBase ID: 241970
• Molecular Formular: C13H17NO4
• Molecular Mass: 251.27838
• Monoisotopic Mass: 251.11575803
• SMILES: C(=O)(C(Oc1ccccc1)C)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C13H17NO4/c1-10(18-11-6-4-3-5-7-11)13(16)14-9-8-12(15)17-2/h3-7,10H,8-9H2,1-2H3,(H,14,16)
• InChIKey: WULWIHSHNQWARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-phenoxypropanamido)propanoate
• IUPAC Traditional name: methyl 3-(2-phenoxypropanamido)propanoate
• Synonyms: methyl 3-(2-phenoxypropanamido)propanoate

Database IDs

• MDL Number: MFCD13223814
• PubChem SID: 164297880
• PubChem CID: 47101358

CALCULATED PROPERTIES

• Acid pKa: 14.960631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1399456
• LogD (pH = 7.4): 1.1399456
• Log P: 1.1399456
• Molar Refractivity: 65.3717 cm^3
• Polarizability: 25.897009 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.701

Product Information

• Purity: 95%