(1S,2S)-2-amino-1-(4-nitrophenyl)propane-1,3-diol; (2R)-2-(benzyloxy)-2-(ethoxycarbonyl)-3-methylbutanoic acid

• ChemBase ID: 171865
• Molecular Formular: C24H32N2O9
• Molecular Mass: 492.51888
• Monoisotopic Mass: 492.21078061
• SMILES: C(=O)(C(C(=O)O)(OCc1ccccc1)C(C)C)OCC.c1(ccc(cc1)[C@@H]([C@H](CO)N)O)[N+](=O)[O-]
• Canonical SMILES: OC[C@@H]([C@H](c1ccc(cc1)[N+](=O)[O-])O)N.CCOC(=O)C(C(=O)O)(C(C)C)OCc1ccccc1
• InChI: InChI=1S/C15H20O5.C9H12N2O4/c1-4-19-14(18)15(11(2)3,13(16)17)20-10-12-8-6-5-7-9-12;10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h5-9,11H,4,10H2,1-3H3,(H,16,17);1-4,8-9,12-13H,5,10H2/t15-;8-,9-/m10/s1
• InChIKey: CRUJOISRGLUESB-FILZUVBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-amino-1-(4-nitrophenyl)propane-1,3-diol; (2R)-2-(benzyloxy)-2-(ethoxycarbonyl)-3-methylbutanoic acid
• IUPAC Traditional name: (1S,2S)-2-amino-1-(4-nitrophenyl)propane-1,3-diol; (2R)-2-(benzyloxy)-2-(ethoxycarbonyl)-3-methylbutanoic acid
• Synonyms: (2R)-2-(1-Methylethyl)-2-(phenylmethoxy)-propanedioic Acid 1-Ethyl Ester (1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol Salt; (2R)-2-Isopropyl-2-(benzyloxy)-propanedioic Acid 1-Ethyl Ester (1S,2S)-2-Amino-1-(4-nitrophenyl)-1,3-propanediol Salt

Database IDs

• CAS Number: 86195-29-1
• PubChem SID: 164227775
• PubChem CID: 71749593

CALCULATED PROPERTIES

• Acid pKa: 3.7632525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.406593
• LogD (pH = 7.4): -0.13458665
• Log P: 3.144287
• Molar Refractivity: 72.9164 cm^3
• Polarizability: 28.899916 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid