(2R)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoic acid

• ChemBase ID: 119196
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: [N+](=O)(c1c(ccc(c1)C[C@H](C(=O)O)N)O)[O-]
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(c(c1)[N+](=O)[O-])O)N
• InChI: InChI=1S/C9H10N2O5/c10-6(9(13)14)3-5-1-2-8(12)7(4-5)11(15)16/h1-2,4,6,12H,3,10H2,(H,13,14)/t6-/m1/s1
• InChIKey: FBTSQILOGYXGMD-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107447
• PubChem CID: 759471

CALCULATED PROPERTIES

• Acid pKa: 0.95839024
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6069049
• LogD (pH = 7.4): -2.6061292
• Log P: -1.550771
• Molar Refractivity: 54.4219 cm^3
• Polarizability: 20.514719 Å^3
• Polar Surface Area: 129.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds