(2S)-3-{1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 798551
• Molecular Formular: C16H25N3O6
• Molecular Mass: 355.3862
• Monoisotopic Mass: 355.17433554
• SMILES: C(=O)([C@H](Cc1ncn(c1)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncn(c1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25N3O6/c1-15(2,3)24-13(22)18-11(12(20)21)7-10-8-19(9-17-10)14(23)25-16(4,5)6/h8-9,11H,7H2,1-6H3,(H,18,22)(H,20,21)/t11-/m0/s1
• InChIKey: IXHPIPUIOSSAIS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-{1-[(tert-butoxy)carbonyl]-1H-imidazol-4-yl}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[1-(tert-butoxycarbonyl)imidazol-4-yl]propanoic acid
• Synonyms: (s)-3-(1-(tert-butoxycarbonyl)-1h-imidazol-4-yl)-2-(tert-butoxycarbonylamino)propanoic acid

Database IDs

• CAS Number: 20866-46-0

CALCULATED PROPERTIES

• Acid pKa: 2.9641173
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8196892
• LogD (pH = 7.4): -1.9737141
• Log P: 0.76328003
• Molar Refractivity: 87.0658 cm^3
• Polarizability: 34.3918 Å^3
• Polar Surface Area: 119.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%