methyl (2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-3-(2-nitrophenyl)propanoate

• ChemBase ID: 280852
• Molecular Formular: C15H20N2O7
• Molecular Mass: 340.3285
• Monoisotopic Mass: 340.12705099
• SMILES: [C@H]([C@H](c1c([N+](=O)[O-])cccc1)O)(NC(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccccc1[N+](=O)[O-])O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20N2O7/c1-15(2,3)24-14(20)16-11(13(19)23-4)12(18)9-7-5-6-8-10(9)17(21)22/h5-8,11-12,18H,1-4H3,(H,16,20)/t11-,12+/m1/s1
• InChIKey: FFWJCQKLYMKBSO-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxy-3-(2-nitrophenyl)propanoate
• IUPAC Traditional name: methyl (2R,3S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxy-3-(2-nitrophenyl)propanoate
• Synonyms: methyl (2R,3S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxy-3-(2-nitrophenyl)propanoate

Database IDs

• MDL Number: MFCD09971708
• PubChem SID: 180666383
• PubChem CID: 25324636

CALCULATED PROPERTIES

• Acid pKa: 12.363055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7365944
• LogD (pH = 7.4): 1.7365903
• Log P: 1.7365946
• Molar Refractivity: 83.2906 cm^3
• Polarizability: 32.214592 Å^3
• Polar Surface Area: 130.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%