(2S)-2-amino-4-(2,3,4-trimethoxyphenyl)butanoic acid

• ChemBase ID: 809709
• Molecular Formular: C13H19NO5
• Molecular Mass: 269.29366
• Monoisotopic Mass: 269.12632271
• SMILES: C(=O)([C@H](CCc1c(c(c(cc1)OC)OC)OC)N)O
• Canonical SMILES: COc1c(CC[C@@H](C(=O)O)N)ccc(c1OC)OC
• InChI: InChI=1S/C13H19NO5/c1-17-10-7-5-8(4-6-9(14)13(15)16)11(18-2)12(10)19-3/h5,7,9H,4,6,14H2,1-3H3,(H,15,16)/t9-/m0/s1
• InChIKey: PVEJJDCCSIBHMM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(2,3,4-trimethoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(2,3,4-trimethoxyphenyl)butanoic acid
• Synonyms: (S)-2-AMINO-4-(2,3,4-TRIMETHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 1.5857491
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2134115
• LogD (pH = 7.4): -1.2164556
• Log P: -1.2134669
• Molar Refractivity: 69.1069 cm^3
• Polarizability: 27.335146 Å^3
• Polar Surface Area: 91.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%