2-[2,5-dioxo-4-(propan-2-yl)-4-(thiophen-2-yl)imidazolidin-1-yl]acetic acid

• ChemBase ID: 241218
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: N1(C(=O)C(NC1=O)(c1sccc1)C(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC(C1=O)(C(C)C)c1cccs1
• InChI: InChI=1S/C12H14N2O4S/c1-7(2)12(8-4-3-5-19-8)10(17)14(6-9(15)16)11(18)13-12/h3-5,7H,6H2,1-2H3,(H,13,18)(H,15,16)
• InChIKey: RWFACSVRRKQCRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16208421
• PubChem SID: 164297128
• PubChem CID: 54979923

CALCULATED PROPERTIES

• Acid pKa: 4.1295166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.035403512
• LogD (pH = 7.4): -1.6594067
• Log P: 1.4210107
• Molar Refractivity: 66.9841 cm^3
• Polarizability: 26.084635 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.746

Product Information

• Purity: 95%