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

• ChemBase ID: 119216
• Molecular Formular: C9H10N2O5
• Molecular Mass: 226.1861
• Monoisotopic Mass: 226.05897143
• SMILES: [N+](=O)(c1cc(C(C(C(=O)O)N)O)ccc1)[O-]
• Canonical SMILES: OC(=O)C(C(c1cccc(c1)[N+](=O)[O-])O)N
• InChI: InChI=1S/C9H10N2O5/c10-7(9(13)14)8(12)5-2-1-3-6(4-5)11(15)16/h1-4,7-8,12H,10H2,(H,13,14)
• InChIKey: MBHARJQAJLMPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-3-(3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 2-amino-3-hydroxy-3-(3-nitrophenyl)propanoic acid
• Synonyms: 2-amino-3-hydroxy-3-(3-nitrophenyl)propanoic acid; beta-hydroxy-3-nitrophenylalanine

Database IDs

• CAS Number: 75082-88-1
• MDL Number: MFCD00508204
• PubChem SID: 162107448
• PubChem CID: 3864184

CALCULATED PROPERTIES

• Acid pKa: 1.0297506
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.1640387
• LogD (pH = 7.4): -2.1797085
• Log P: -2.1639354
• Molar Refractivity: 52.6443 cm^3
• Polarizability: 20.52238 Å^3
• Polar Surface Area: 126.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds