(2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

• ChemBase ID: 312779
• Molecular Formular: C9H11NO5
• Molecular Mass: 213.18734
• Monoisotopic Mass: 213.06372246
• SMILES: c1(c(ccc(c1)[C@@H](O)[C@H](N)C(=O)O)O)O
• Canonical SMILES: OC(=O)[C@H]([C@@H](c1ccc(c(c1)O)O)O)N
• InChI: InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1
• InChIKey: QXWYKJLNLSIPIN-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S,3R)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
• Synonyms: Droxidopa (L-DOPS)

Database IDs

• CAS Number: 23651-95-8

CALCULATED PROPERTIES

• Acid pKa: 1.4644188
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.7111156
• LogD (pH = 7.4): -2.7307446
• Log P: -2.7110136
• Molar Refractivity: 50.2856 cm^3
• Polarizability: 19.837856 Å^3
• Polar Surface Area: 124.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base