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

• ChemBase ID: 39316
• Molecular Formular: C15H20N2O6
• Molecular Mass: 324.3291
• Monoisotopic Mass: 324.13213637
• SMILES: c1c(ccc(c1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• Canonical SMILES: OC(=O)C[C@@H](Cc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1
• InChIKey: HTDDLFNQWIQXQX-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-nitrophenyl)butanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-4-(4-nitrophenyl)butanoic acid
• Synonyms: Boc-(R)-3-amino-4-(4-nitrophenyl)-butyric acid

Database IDs

• CAS Number: 219297-12-8
• MDL Number: MFCD01076285
• PubChem SID: 161002623
• PubChem CID: 7021581

CALCULATED PROPERTIES

• Acid pKa: 3.7500858
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.84410495
• LogD (pH = 7.4): -0.6900758
• Log P: 2.59452
• Molar Refractivity: 81.9383 cm^3
• Polarizability: 31.29997 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false