2-{4-[4-(carbamoylmethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid

• ChemBase ID: 243891
• Molecular Formular: C14H15N3O6
• Molecular Mass: 321.2854
• Monoisotopic Mass: 321.09608522
• SMILES: N1(C(=O)NC(C1=O)(c1ccc(OCC(=O)N)cc1)C)CC(=O)O
• Canonical SMILES: NC(=O)COc1ccc(cc1)C1(C)NC(=O)N(C1=O)CC(=O)O
• InChI: InChI=1S/C14H15N3O6/c1-14(12(21)17(6-11(19)20)13(22)16-14)8-2-4-9(5-3-8)23-7-10(15)18/h2-5H,6-7H2,1H3,(H2,15,18)(H,16,22)(H,19,20)
• InChIKey: YGHFMUMNUYJCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(carbamoylmethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid
• IUPAC Traditional name: {4-[4-(carbamoylmethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid
• Synonyms: {4-[4-(2-amino-2-oxoethoxy)phenyl]-4-methyl-2,5-dioxoimidazolidin-1-yl}acetic acid

Database IDs

• MDL Number: MFCD06373450
• PubChem SID: 164299801
• PubChem CID: 4961738

CALCULATED PROPERTIES

• Acid pKa: 3.3649838
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.9870183
• LogD (pH = 7.4): -4.277738
• Log P: -0.86599636
• Molar Refractivity: 75.4686 cm^3
• Polarizability: 29.360899 Å^3
• Polar Surface Area: 139.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.791

Product Information

• Purity: 95%