methyl 3-amino-3-(2,4-dimethoxyphenyl)propanoate

• ChemBase ID: 245871
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: c1(c(cc(cc1)OC)OC)C(CC(=O)OC)N
• Canonical SMILES: COC(=O)CC(c1ccc(cc1OC)OC)N
• InChI: InChI=1S/C12H17NO4/c1-15-8-4-5-9(11(6-8)16-2)10(13)7-12(14)17-3/h4-6,10H,7,13H2,1-3H3
• InChIKey: CRKWPUWWNLOVGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(2,4-dimethoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-amino-3-(2,4-dimethoxyphenyl)propanoate
• Synonyms: methyl 3-amino-3-(2,4-dimethoxyphenyl)propanoate

Database IDs

• MDL Number: MFCD11200707
• PubChem SID: 164301781
• PubChem CID: 43147867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8986726
• LogD (pH = 7.4): -0.24712707
• Log P: 0.7043289
• Molar Refractivity: 62.6811 cm^3
• Polarizability: 25.034285 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.098

Product Information

• Purity: 95%