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

• ChemBase ID: 35404
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: C(=O)(NC(C(=O)O)Cc1nc[nH]c1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)Cc1nc[nH]c1
• InChI: InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)
• InChIKey: AYMLQYFMYHISQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50654-94-9
• MDL Number: MFCD00090846
• PubChem SID: 160998711
• PubChem CID: 333506

CALCULATED PROPERTIES

• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.6750617
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.82565445
• LogD (pH = 7.4): -1.6825153
• Log P: -0.79240185
• Molar Refractivity: 62.3663 cm^3
• Polarizability: 24.412823 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false