2-({[(tert-butoxy)carbonyl]amino}methyl)-1H-imidazole-5-carboxylic acid

• ChemBase ID: 87294
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: [nH]1c(cnc1CNC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)NCc1ncc([nH]1)C(=O)O
• InChI: InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-5-7-11-4-6(13-7)8(14)15/h4H,5H2,1-3H3,(H,11,13)(H,12,16)(H,14,15)
• InChIKey: BTQYGWFZYNSARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(tert-butoxy)carbonyl]amino}methyl)-1H-imidazole-5-carboxylic acid
• IUPAC Traditional name: 2-{[(tert-butoxycarbonyl)amino]methyl}-3H-imidazole-4-carboxylic acid
• Synonyms: 2-{[(tert-Butoxycarbonyl)amino]methyl}-1H-imidazole-5-carboxylic acid; 2-{[(tert-Butoxycarbonyl)amino]methyl}-5-carboxy-1H-imidazole; 2-(Aminomethyl)-1H-imidazole-5-carboxylic acid, 2-BOC protected

Database IDs

• CAS Number: 867340-37-2
• MDL Number: MFCD10703328
• PubChem SID: 162074405
• PubChem CID: 39345742

CALCULATED PROPERTIES

• Acid pKa: 1.0686154
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2192801
• LogD (pH = 7.4): -2.13419
• Log P: -1.1730065
• Molar Refractivity: 58.8199 cm^3
• Polarizability: 22.575289 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant