2-[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid

• ChemBase ID: 243331
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: N1C(=O)N[C@H](C1=O)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H]1NC(=O)NC1=O
• InChI: InChI=1S/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m0/s1
• InChIKey: DQQLZADYSWBCOX-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid
• IUPAC Traditional name: L-5-carboxymethylhydantoin
• Synonyms: 2-[(4S)-2,5-dioxoimidazolidin-4-yl]acetic acid

Database IDs

• MDL Number: MFCD00136521
• PubChem SID: 164299241
• PubChem CID: 440092

CALCULATED PROPERTIES

• Acid pKa: 3.7386549
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2847433
• LogD (pH = 7.4): -4.8140016
• Log P: -1.5232681
• Molar Refractivity: 31.5754 cm^3
• Polarizability: 12.478441 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): -1.846

Product Information

• Purity: 95%