(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid

• ChemBase ID: 38992
• Molecular Formular: C14H18N2O6
• Molecular Mass: 310.30252
• Monoisotopic Mass: 310.11648631
• SMILES: c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)[C@@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1
• InChIKey: XBQADBXCNQPHHY-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(4-nitrophenyl)propanoic acid
• Synonyms: 4-Nitro-D-phenylalanine, N-BOC protected; Boc-4-nitro-D-phenylalanine; Boc-D-Phe(4-NO2)-OH; Boc-4-nitro-D-phenylalanine; Boc-D-4-硝基苯丙氨酸

Database IDs

• CAS Number: 61280-75-9
• MDL Number: MFCD00069880
• Beilstein Number: 4203814
• PubChem SID: 24849159; 161002299
• PubChem CID: 2755957

CALCULATED PROPERTIES

• Acid pKa: 3.2113104
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.24303493
• LogD (pH = 7.4): -0.9337359
• Log P: 2.5096967
• Molar Refractivity: 77.314 cm^3
• Polarizability: 29.477247 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C14H18N2O6