(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoic acid

• ChemBase ID: 798318
• Molecular Formular: C12H19N3O4
• Molecular Mass: 269.29696
• Monoisotopic Mass: 269.1375561
• SMILES: N([C@@H](Cc1cncn1C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1cncn1C
• InChI: InChI=1S/C12H19N3O4/c1-12(2,3)19-11(18)14-9(10(16)17)5-8-6-13-7-15(8)4/h6-7,9H,5H2,1-4H3,(H,14,18)(H,16,17)/t9-/m0/s1
• InChIKey: BGZFLUIZBZNCTI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-methylimidazol-4-yl)propanoic acid
• Synonyms: n-((tert-butoxy)carbonyl)-3-methyl-l-histidine

Database IDs

• CAS Number: 61070-22-2

CALCULATED PROPERTIES

• Acid pKa: 3.747874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4773723
• LogD (pH = 7.4): -1.3069868
• Log P: -0.4447671
• Molar Refractivity: 67.8287 cm^3
• Polarizability: 26.159327 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%