methyl (2R,3S)-2-acetamido-3-methoxy-3-(2-nitrophenyl)propanoate

• ChemBase ID: 183800
• Molecular Formular: C13H16N2O6
• Molecular Mass: 296.27594
• Monoisotopic Mass: 296.10083624
• SMILES: [C@@H]([C@H](c1c([N+](=O)[O-])cccc1)OC)(C(=O)OC)NC(=O)C
• Canonical SMILES: CO[C@@H](c1ccccc1[N+](=O)[O-])[C@H](C(=O)OC)NC(=O)C
• InChI: InChI=1S/C13H16N2O6/c1-8(16)14-11(13(17)21-3)12(20-2)9-6-4-5-7-10(9)15(18)19/h4-7,11-12H,1-3H3,(H,14,16)/t11-,12+/m1/s1
• InChIKey: GWZNTQSSOJHRBO-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S)-2-acetamido-3-methoxy-3-(2-nitrophenyl)propanoate
• IUPAC Traditional name: methyl (2R,3S)-2-acetamido-3-methoxy-3-(2-nitrophenyl)propanoate

Database IDs

• PubChem SID: 164239710
• PubChem CID: 928467

CALCULATED PROPERTIES

• Acid pKa: 11.2228
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7064695
• LogD (pH = 7.4): 0.7064124
• Log P: 0.70647025
• Molar Refractivity: 72.6126 cm^3
• Polarizability: 27.889812 Å^3
• Polar Surface Area: 110.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds