2-amino-4-(3-methoxyphenyl)butanoic acid

• ChemBase ID: 809524
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)(C(CCc1cc(ccc1)OC)N)O
• Canonical SMILES: COc1cccc(c1)CCC(C(=O)O)N
• InChI: InChI=1S/C11H15NO3/c1-15-9-4-2-3-8(7-9)5-6-10(12)11(13)14/h2-4,7,10H,5-6,12H2,1H3,(H,13,14)
• InChIKey: HEOJABVYJADWNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-methoxyphenyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(3-methoxyphenyl)butanoic acid
• Synonyms: 2-AMINO-4-(3-METHOXY-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 225233-76-1

CALCULATED PROPERTIES

• Acid pKa: 2.1833646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8979418
• LogD (pH = 7.4): -0.9008574
• Log P: -0.8979084
• Molar Refractivity: 56.1805 cm^3
• Polarizability: 22.253841 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%