(3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid

• ChemBase ID: 812801
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: C(=O)(C[C@@H](c1cc(c(cc1)OC)OC)N)O
• Canonical SMILES: COc1cc(ccc1OC)[C@H](CC(=O)O)N
• InChI: InChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)/t8-/m0/s1
• InChIKey: FGCXSFRGPCUBPW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 696641-73-3

CALCULATED PROPERTIES

• Acid pKa: 3.4187524
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7070764
• LogD (pH = 7.4): -1.7058325
• Log P: -1.704857
• Molar Refractivity: 57.912 cm^3
• Polarizability: 22.955393 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%