tert-butyl 4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-1H-imidazole-1-carboxylate

• ChemBase ID: 150722
• Molecular Formular: C17H27N3O6
• Molecular Mass: 369.41278
• Monoisotopic Mass: 369.1899856
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cn(cn1)C(=O)OC(C)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ncn(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H27N3O6/c1-16(2,3)25-14(22)19-12(13(21)24-7)8-11-9-20(10-18-11)15(23)26-17(4,5)6/h9-10,12H,8H2,1-7H3,(H,19,22)/t12-/m0/s1
• InChIKey: ZYCZFTGHOVFXLZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]-1H-imidazole-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]imidazole-1-carboxylate
• Synonyms: [Methyl(S)-3[1-(1,1-dimethylethoxycarbonyl)-1-H-imidazol-4-yl]-2-[(1,1-dimethylethoxycarbonyl)amino]propionate]; N(α), N-(im)-Di-Boc-L-histidine methyl ester; [甲基(S)-3[1-(1,1-二甲基乙氧基羰基)-1-H-咪唑-4-基]-2-[(1,1-二甲基乙氧基羰基)氨基]丙酸酯]; N(α), N-(im)-二-Boc-L-组氨酸甲酯

Database IDs

• CAS Number: 17791-51-4
• MDL Number: MFCD03094049
• PubChem SID: 24879143; 162244883
• PubChem CID: 10904703

CALCULATED PROPERTIES

• Acid pKa: 12.993434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6161821
• LogD (pH = 7.4): 1.6199702
• Log P: 1.6200198
• Molar Refractivity: 91.8349 cm^3
• Polarizability: 36.45547 Å^3
• Polar Surface Area: 108.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C(lit.)

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: 97%
• Empirical Formula (Hill Notation): C17H27N3O6

DETAILS

Sigma Aldrich - 550752

Packaging
5 g in glass bottle