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

• ChemBase ID: 184486
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: [N+](=O)(c1ccc(C(C(C(=O)O)N)O)cc1)[O-]
• Canonical SMILES: OC(=O)C(C(c1ccc(cc1)[N+](=O)[O-])O)N
• InChI: InChI=1S/C9H10N2O5/c10-7(9(13)14)8(12)5-1-3-6(4-2-5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)
• InChIKey: MDMLHLZJIBYSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240396
• PubChem CID: 5238425

CALCULATED PROPERTIES

• Acid pKa: 1.0294572
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1640775
• LogD (pH = 7.4): -2.1794486
• Log P: -2.1639671
• Molar Refractivity: 53.6485 cm^3
• Polarizability: 20.522314 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