3-[(4S)-2,5-dioxo-1-(1-phenylethyl)imidazolidin-4-yl]propanoic acid

• ChemBase ID: 219165
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)C(c1ccccc1)C
• InChI: InChI=1S/C14H16N2O4/c1-9(10-5-3-2-4-6-10)16-13(19)11(15-14(16)20)7-8-12(17)18/h2-6,9,11H,7-8H2,1H3,(H,15,20)(H,17,18)/t9?,11-/m0/s1
• InChIKey: CAHSGYXSMHWWKP-UMJHXOGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-2,5-dioxo-1-(1-phenylethyl)imidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[(4S)-2,5-dioxo-1-(1-phenylethyl)imidazolidin-4-yl]propanoic acid

Database IDs

• PubChem SID: 164275075
• PubChem CID: 16409082

CALCULATED PROPERTIES

• Acid pKa: 4.134226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.25100383
• LogD (pH = 7.4): -1.9470123
• Log P: 1.1301173
• Molar Refractivity: 70.2585 cm^3
• Polarizability: 27.324867 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds