3-amino-3-[2-(propan-2-yloxy)phenyl]propanoic acid

• ChemBase ID: 35178
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(OC(C)C)cccc1)C(CC(=O)O)N
• Canonical SMILES: OC(=O)CC(c1ccccc1OC(C)C)N
• InChI: InChI=1S/C12H17NO3/c1-8(2)16-11-6-4-3-5-9(11)10(13)7-12(14)15/h3-6,8,10H,7,13H2,1-2H3,(H,14,15)
• InChIKey: AZRVYDVDGLRBJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[2-(propan-2-yloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-(2-isopropoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(2-isopropoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD12027249
• PubChem SID: 160998485
• PubChem CID: 25219625

CALCULATED PROPERTIES

• Acid pKa: 3.8201845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.78009194
• LogD (pH = 7.4): -0.77753586
• Log P: -0.77476174
• Molar Refractivity: 60.6162 cm^3
• Polarizability: 24.08917 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false