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

• ChemBase ID: 132125
• Molecular Formular: C15H20N2O7
• Molecular Mass: 340.3285
• Monoisotopic Mass: 340.12705099
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(cc1)[N+](=O)[O-])[C@@H](C(=O)O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]([C@@H](C(=O)O)O)Cc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H20N2O7/c1-15(2,3)24-14(21)16-11(12(18)13(19)20)8-9-4-6-10(7-5-9)17(22)23/h4-7,11-12,18H,8H2,1-3H3,(H,16,21)(H,19,20)/t11-,12+/m1/s1
• InChIKey: RSNWSFSGQPYINB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-(4-nitrophenyl)butanoic acid
• IUPAC Traditional name: (2S,3R)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-4-(4-nitrophenyl)butanoic acid
• Synonyms: (2S,3R)-3-(Boc-amino)-2-hydroxy-4-(4-nitrophenyl)butyric acid; Boc-(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butyric acid; Boc-(2S,3R)-3-氨基-2-羟基-4-(4-硝基苯基)丁酸; (2S,3R)-3-(Boc-氨基)-2-羟基-4-(4-硝基苯基)丁酸

Database IDs

• CAS Number: 112898-24-5
• MDL Number: MFCD00058524
• PubChem SID: 162226402
• PubChem CID: 45157642

CALCULATED PROPERTIES

• Acid pKa: 3.231426
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.36835903
• LogD (pH = 7.4): -1.5603868
• Log P: 1.8793616
• Molar Refractivity: 83.2765 cm^3
• Polarizability: 31.981709 Å^3
• Polar Surface Area: 141.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Empirical Formula (Hill Notation): C15H20N2O7