4-nitrophenyl (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 152767
• Molecular Formular: C17H24N2O6
• Molecular Mass: 352.38226
• Monoisotopic Mass: 352.1634365
• SMILES: CC[C@H](C)[C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C17H24N2O6/c1-6-11(2)14(18-16(21)25-17(3,4)5)15(20)24-13-9-7-12(8-10-13)19(22)23/h7-11,14H,6H2,1-5H3,(H,18,21)/t11-,14-/m0/s1
• InChIKey: RFSVHANJROIWPM-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 4-nitrophenyl (2S,3S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate
• Synonyms: (2S,3S)-4-Nitrophenyl 2-((tert-butoxycarbonyl)amino)-3-methylpentanoate; Boc-L-Isoleucine 4-nitrophenyl ester; Boc-Ile-ONp; N-叔丁氧羰基-L-异亮氨酸 4-硝基苯基酯

Database IDs

• CAS Number: 16948-38-2
• EC Number: 241-020-1
• MDL Number: MFCD00038322
• Beilstein Number: 1894884
• PubChem SID: 162246910; 24849109
• PubChem CID: 7010530

CALCULATED PROPERTIES

• Acid pKa: 12.798755
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9892867
• LogD (pH = 7.4): 3.9892852
• Log P: 3.9892867
• Molar Refractivity: 89.8341 cm^3
• Polarizability: 35.17417 Å^3
• Polar Surface Area: 107.77 Å^2
• Rotatable Bonds: 9
• 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); 95+%
• Empirical Formula (Hill Notation): C17H24N2O6