2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxy(1,2-13C2)propanoic acid hydrochloride

• ChemBase ID: 166895
• Molecular Formular: C23H24ClNO5
• Molecular Mass: 432.87207857
• Monoisotopic Mass: 432.13804512
• SMILES: c1(c(ccc(c1)C([13CH]([15NH2])[13C](=O)O)O)OCc1ccccc1)OCc1ccccc1.Cl
• Canonical SMILES: O[13C](=O)[13CH](C(c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)O)[15NH2].Cl
• InChI: InChI=1S/C23H23NO5.ClH/c24-21(23(26)27)22(25)18-11-12-19(28-14-16-7-3-1-4-8-16)20(13-18)29-15-17-9-5-2-6-10-17;/h1-13,21-22,25H,14-15,24H2,(H,26,27);1H/i21+1,23+1,24+1
• InChIKey: QRDDBOMVDDCUHX-XTQQHKSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxy(1,2-^1^3C₂)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-[3,4-bis(benzyloxy)phenyl]-3-hydroxy(1,2-^1^3C₂)propanoic acid hydrochloride
• Synonyms: β-Hydroxy-3-(phenylmethoxy)-O-(benzyl)tyrosine-13C2,15N; β-Hydroxy-3-(phenylmethoxy)-O-(phenylmethyl)tyrosine-13C2,15N; 3,4-Di-O-benzyl Droxidopa-13C2,15N Hydrochloride(Mixture of Diastereomers)

Database IDs

• PubChem SID: 162261028
• PubChem CID: 71315921

CALCULATED PROPERTIES

• Acid pKa: 1.4968674
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0297238
• LogD (pH = 7.4): 1.0166608
• Log P: 1.0297625
• Molar Refractivity: 108.4754 cm^3
• Polarizability: 42.71859 Å^3
• Polar Surface Area: 102.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D417527

Protected, labelled Droxidopa.