(2S)-2-amino-3-(2,5-dimethoxyphenyl)propanoic acid

• ChemBase ID: 809367
• Molecular Formular: C11H15NO4
• Molecular Mass: 225.2411
• Monoisotopic Mass: 225.10010797
• SMILES: N[C@@H](Cc1c(ccc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1C[C@@H](C(=O)O)N)OC
• InChI: InChI=1S/C11H15NO4/c1-15-8-3-4-10(16-2)7(5-8)6-9(12)11(13)14/h3-5,9H,6,12H2,1-2H3,(H,13,14)/t9-/m0/s1
• InChIKey: CKBYDXAFHYVJPV-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(2,5-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(2,5-dimethoxyphenyl)propanoic acid
• Synonyms: L-2,5-DIMETHOXYPHENYLALANINE

Database IDs

• CAS Number: 730927-12-5

CALCULATED PROPERTIES

• Acid pKa: 1.8204473
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5002294
• LogD (pH = 7.4): -1.5046215
• Log P: -1.5003016
• Molar Refractivity: 58.0427 cm^3
• Polarizability: 22.955452 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%