3-amino-3-(4-propoxyphenyl)propanoic acid

• ChemBase ID: 76654
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: NC(c1ccc(cc1)OCCC)CC(=O)O
• Canonical SMILES: CCCOc1ccc(cc1)C(CC(=O)O)N
• InChI: InChI=1S/C12H17NO3/c1-2-7-16-10-5-3-9(4-6-10)11(13)8-12(14)15/h3-6,11H,2,7-8,13H2,1H3,(H,14,15)
• InChIKey: ZVIBHAHGHDNCML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-propoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(4-propoxyphenyl)propanoic acid
• Synonyms: 3-Amino-3-(4-propoxyphenyl)propanoic acid

Database IDs

• MDL Number: MFCD00568311
• PubChem SID: 162041558
• PubChem CID: 2835309

CALCULATED PROPERTIES

• Acid pKa: 3.5066597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6707324
• LogD (pH = 7.4): -0.6685827
• Log P: -0.66777235
• Molar Refractivity: 60.7214 cm^3
• Polarizability: 24.089056 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant