3-(1H-imidazol-4-yl)-2-(oxolan-2-ylformamido)propanoic acid

• ChemBase ID: 261756
• Molecular Formular: C11H15N3O4
• Molecular Mass: 253.2545
• Monoisotopic Mass: 253.10625598
• SMILES: C(=O)(NC(C(=O)O)Cc1nc[nH]c1)C1OCCC1
• Canonical SMILES: OC(=O)C(NC(=O)C1CCCO1)Cc1nc[nH]c1
• InChI: InChI=1S/C11H15N3O4/c15-10(9-2-1-3-18-9)14-8(11(16)17)4-7-5-12-6-13-7/h5-6,8-9H,1-4H2,(H,12,13)(H,14,15)(H,16,17)
• InChIKey: SBNMWDWPNCBSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-yl)-2-(oxolan-2-ylformamido)propanoic acid
• IUPAC Traditional name: 3-(1H-imidazol-4-yl)-2-(oxolan-2-ylformamido)propanoic acid
• Synonyms: 3-(1H-imidazol-4-yl)-2-(oxolan-2-ylformamido)propanoic acid

Database IDs

• MDL Number: MFCD09046028
• PubChem SID: 164317666
• PubChem CID: 16773667

CALCULATED PROPERTIES

• Acid pKa: 3.5486546
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0591216
• LogD (pH = 7.4): -2.914889
• Log P: -2.0277767
• Molar Refractivity: 60.6768 cm^3
• Polarizability: 23.708794 Å^3
• Polar Surface Area: 104.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.951

Product Information

• Purity: 95%