2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid

• ChemBase ID: 244096
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C)CCc1ccccc1
• InChI: InChI=1S/C14H16N2O4/c1-14(8-7-10-5-3-2-4-6-10)12(19)16(9-11(17)18)13(20)15-14/h2-6H,7-9H2,1H3,(H,15,20)(H,17,18)
• InChIKey: FTBZCZWMXKUMDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid
• IUPAC Traditional name: [4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid
• Synonyms: [4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]acetic acid

Database IDs

• MDL Number: MFCD06382018
• PubChem SID: 164300006
• PubChem CID: 4961760

CALCULATED PROPERTIES

• Acid pKa: 3.724953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4208347
• LogD (pH = 7.4): -1.9414097
• Log P: 1.3538641
• Molar Refractivity: 70.4546 cm^3
• Polarizability: 27.327482 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.503

Product Information

• Purity: 95%