2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid

• ChemBase ID: 809396
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: C(=O)(C(Cc1cc(c(c(c1)OC)OC)OC)N)O
• Canonical SMILES: COc1cc(CC(C(=O)O)N)cc(c1OC)OC
• InChI: InChI=1S/C12H17NO5/c1-16-9-5-7(4-8(13)12(14)15)6-10(17-2)11(9)18-3/h5-6,8H,4,13H2,1-3H3,(H,14,15)
• InChIKey: AYPXBNMIJGVJDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid
• Synonyms: 2-AMINO-3-(3,4,5-TRIMETHOXYPHENYL)PROPANOIC ACID

Database IDs

• CAS Number: 18111-22-3

CALCULATED PROPERTIES

• Acid pKa: 1.6679337
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6579566
• LogD (pH = 7.4): -1.6616496
• Log P: -1.658024
• Molar Refractivity: 64.5059 cm^3
• Polarizability: 25.50473 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%