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

• ChemBase ID: 816319
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C(=O)([C@H](CCc1ccc(cc1)OC)N)O
• Canonical SMILES: COc1ccc(cc1)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H15NO3/c1-15-9-5-2-8(3-6-9)4-7-10(12)11(13)14/h2-3,5-6,10H,4,7,12H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: JADFNIWVWZWOFA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 82310-97-2

CALCULATED PROPERTIES

• Acid pKa: 1.9469552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8980132
• LogD (pH = 7.4): -0.9010008
• Log P: -0.8980296
• Molar Refractivity: 56.1805 cm^3
• Polarizability: 22.253819 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%