ethyl 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate hydrochloride

• ChemBase ID: 35882
• Molecular Formular: C16H26ClNO4
• Molecular Mass: 331.83494
• Monoisotopic Mass: 331.155036
• SMILES: C(C(=O)OCC)C(c1cc(c(OCC(C)C)cc1)OC)N.Cl
• Canonical SMILES: CCOC(=O)CC(c1ccc(c(c1)OC)OCC(C)C)N.Cl
• InChI: InChI=1S/C16H25NO4.ClH/c1-5-20-16(18)9-13(17)12-6-7-14(15(8-12)19-4)21-10-11(2)3;/h6-8,11,13H,5,9-10,17H2,1-4H3;1H
• InChIKey: PDWMYRVPNSCNEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate hydrochloride
• IUPAC Traditional name: ethyl 3-amino-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate hydrochloride
• Synonyms: Ethyl 3-amino-3-(4-isobutoxy-3-methoxyphenyl)-propanoate hydrochloride

Database IDs

• MDL Number: MFCD12027413
• PubChem SID: 160999189
• PubChem CID: 46736979

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52568537
• LogD (pH = 7.4): 0.9359849
• Log P: 2.30544
• Molar Refractivity: 81.1739 cm^3
• Polarizability: 32.38608 Å^3
• Polar Surface Area: 70.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false