4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 293785
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H24N2O6/c1-11(2)10-14(18-16(21)25-17(3,4)5)15(20)24-13-8-6-12(7-9-13)19(22)23/h6-9,11,14H,10H2,1-5H3,(H,18,21)/t14-/m0/s1
• InChIKey: HCKZUUZDQIKPEF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-nitrophenyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate
• Synonyms: Boc-Leu-ONp

Database IDs

• CAS Number: 3350-19-4
• MDL Number: MFCD00038291
• PubChem SID: 180679316
• PubChem CID: 1810201

CALCULATED PROPERTIES

• Acid pKa: 12.815859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9113328
• LogD (pH = 7.4): 3.9113314
• Log P: 3.9113328
• Molar Refractivity: 89.9111 cm^3
• Polarizability: 35.17417 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%