methyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(4-nitrophenyl)propanoate

• ChemBase ID: 280842
• Molecular Formular: C15H20N2O7
• Molecular Mass: 340.3285
• Monoisotopic Mass: 340.12705099
• SMILES: [N+](=O)(c1ccc([C@@H]([C@H](C(=O)OC)O)NC(=O)OC(C)(C)C)cc1)[O-]
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C)O
• InChI: InChI=1S/C15H20N2O7/c1-15(2,3)24-14(20)16-11(12(18)13(19)23-4)9-5-7-10(8-6-9)17(21)22/h5-8,11-12,18H,1-4H3,(H,16,20)/t11-,12+/m0/s1
• InChIKey: QOSDUDRCOZIXMH-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-(4-nitrophenyl)propanoate
• IUPAC Traditional name: methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-(4-nitrophenyl)propanoate
• Synonyms: methyl (2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-(4-nitrophenyl)propanoate

Database IDs

• MDL Number: MFCD09971698
• PubChem SID: 180666373
• PubChem CID: 11727530

CALCULATED PROPERTIES

• Acid pKa: 11.91478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7365943
• LogD (pH = 7.4): 1.7365814
• Log P: 1.7365946
• Molar Refractivity: 83.2906 cm^3
• Polarizability: 32.215496 Å^3
• Polar Surface Area: 130.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.764

Product Information

• Purity: 95%