3-amino-3-[4-(propan-2-yloxy)phenyl]propanoic acid

• ChemBase ID: 11588
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: C(C(=O)O)C(c1ccc(OC(C)C)cc1)N
• Canonical SMILES: NC(c1ccc(cc1)OC(C)C)CC(=O)O
• InChI: InChI=1S/C12H17NO3/c1-8(2)16-10-5-3-9(4-6-10)11(13)7-12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)
• InChIKey: GQJOHIGVBBGCRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(propan-2-yloxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-isopropoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-isopropoxy-phenyl)-propionic acid; 3-Amino-3-(4-isopropoxyphenyl)propanoic acid

Database IDs

• CAS Number: 311321-19-4
• MDL Number: MFCD00568312
• PubChem SID: 160974895
• PubChem CID: 3149839

CALCULATED PROPERTIES

• Acid pKa: 3.3768418
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7757625
• LogD (pH = 7.4): -0.7745408
• Log P: -0.77371037
• Molar Refractivity: 60.6162 cm^3
• Polarizability: 24.08891 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds