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

• ChemBase ID: 813398
• Molecular Formular: C12H17NO5
• Molecular Mass: 255.26708
• Monoisotopic Mass: 255.11067265
• SMILES: C(=O)([C@H](Cc1c(cc(c(c1)OC)OC)OC)N)O
• Canonical SMILES: COc1cc(OC)c(cc1C[C@@H](C(=O)O)N)OC
• InChI: InChI=1S/C12H17NO5/c1-16-9-6-11(18-3)10(17-2)5-7(9)4-8(13)12(14)15/h5-6,8H,4,13H2,1-3H3,(H,14,15)/t8-/m0/s1
• InChIKey: UDNVWGVLPKFPLE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 1.6472999
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.6579515
• LogD (pH = 7.4): -1.662107
• Log P: -1.6580335
• Molar Refractivity: 64.5059 cm^3
• Polarizability: 25.502552 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%