2-amino-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoic acid hydrochloride

• ChemBase ID: 119226
• Molecular Formular: C10H13ClN2O5
• Molecular Mass: 276.67362
• Monoisotopic Mass: 276.05129921
• SMILES: C(C(=O)O)(C(c1ccc([N+](=O)[O-])cc1)O)(N)C.Cl
• Canonical SMILES: OC(=O)C(C(c1ccc(cc1)[N+](=O)[O-])O)(N)C.Cl
• InChI: InChI=1S/C10H12N2O5.ClH/c1-10(11,9(14)15)8(13)6-2-4-7(5-3-6)12(16)17;/h2-5,8,13H,11H2,1H3,(H,14,15);1H
• InChIKey: YZWMMPZRZBGFNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoic acid hydrochloride
• Synonyms: 2-amino-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoic acid hydrochloride

Database IDs

• PubChem SID: 162107449
• PubChem CID: 17388698

CALCULATED PROPERTIES

• Acid pKa: 1.1216569
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7312647
• LogD (pH = 7.4): -1.7401216
• Log P: -1.731219
• Molar Refractivity: 58.3618 cm^3
• Polarizability: 22.339144 Å^3
• Polar Surface Area: 129.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl